The package rpms/xtb.git has added or updated architecture specific content in its
spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s):
https://src.fedoraproject.org/cgit/rpms/xtb.git/commit/?id=76375ef655db72....
Change:
+ExcludeArch: s390x
Thanks.
Full change:
============
commit a81c203298a6c97fd21454ec21d725a232dc6046
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Thu Sep 17 19:37:24 2020 +0200
Update to 6.3.3.
diff --git a/.gitignore b/.gitignore
index f312fa3..95e1b5c 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,2 +1,3 @@
/xtb-6.3.1.tar.gz
/xtb-6.3.2.tar.gz
+/xtb-6.3.3.tar.gz
diff --git a/sources b/sources
index d681d19..b8383d4 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-SHA512 (xtb-6.3.2.tar.gz) =
08af51e40b8846c3551f34a062cf91d30226f629af0a338fceacb5af62b3fd2e573f82c1559fbbe2a1ea3b9fa671a9b9a16c2e7e3260d01d1e723f8a415dbaae
+SHA512 (xtb-6.3.3.tar.gz) =
2e53ecf0cafd6bab787f6d5e56c7462ee161e57a3a51d7b084877049e4a5776c73bdc9023f4acfdc0690ad769bf1ce3a4be93fd9e9b104ac2cc6aad8298e9e4f
diff --git a/xtb-6.3.2-zerolen.patch b/xtb-6.3.2-zerolen.patch
deleted file mode 100644
index 99ed411..0000000
--- a/xtb-6.3.2-zerolen.patch
+++ /dev/null
@@ -1,40 +0,0 @@
-From 5ccc78ef8f55732d14becdcf1d63527ee195ed02 Mon Sep 17 00:00:00 2001
-From: Susi Lehtola <susi.lehtola(a)gmail.com>
-Date: Wed, 5 Aug 2020 18:45:53 +0300
-Subject: [PATCH] Fix crash in get_environment_variable() for undefined
- environment variables.
-
-Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
----
- src/mctc/mctc_systools.f90 | 18 +++++++++++-------
- 1 file changed, 11 insertions(+), 7 deletions(-)
-
-diff --git a/src/mctc/mctc_systools.f90 b/src/mctc/mctc_systools.f90
-index a7a7d356..89314386 100644
---- a/src/mctc/mctc_systools.f90
-+++ b/src/mctc/mctc_systools.f90
-@@ -149,13 +149,17 @@ subroutine rdvar(name,var,iostat)
- call raise('E','could not be allocated',1)
- endif
- endif
-- call get_environment_variable(name,var,status=err)
-- if (err.ne.0) then
-- if (present(iostat)) then
-- iostat = err
-- return
-- else
-- call raise('E','System variable corrupted',1)
-+ ! If the environment variable has not been set, l=0, and the
-+ ! following get_environment_variable call crashes.
-+ if (l.gt.0) then
-+ call get_environment_variable(name,var,status=err)
-+ if (err.ne.0) then
-+ if (present(iostat)) then
-+ iostat = err
-+ return
-+ else
-+ call raise('E','System variable corrupted',1)
-+ endif
- endif
- endif
- if (present(iostat)) iostat=0
diff --git a/xtb.spec b/xtb.spec
index 193ae93..a3c88c7 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -9,8 +9,8 @@
%endif
Name: xtb
-Version: 6.3.2
-Release: 2%{?dist}
+Version: 6.3.3
+Release: 1%{?dist}
Summary: Semiempirical Extended Tight-Binding Program Package
License: LGPLv3+
URL:
https://github.com/grimme-lab/xtb/
@@ -20,8 +20,6 @@ Source0:
https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{vers
Patch0: xtb-6.3.2-fedora.patch
# Use LAPACK for matmul;
https://github.com/grimme-lab/xtb/pull/266
Patch2: xtb-6.3.1-lapack.patch
-# Fix crash with zero length environment variables,
https://github.com/grimme-lab/xtb/pull/316
-Patch3: xtb-6.3.2-zerolen.patch
# Add sanity checks to environment variables,
https://github.com/grimme-lab/xtb/pull/317
Patch4: xtb-6.3.2-environment.patch
@@ -59,7 +57,6 @@ This package contains development headers for xtb.
%setup -q
%patch0 -p1 -b .fedoraver
%patch2 -p1 -b .lapack
-%patch3 -p1 -b .zerolen
%patch4 -p1 -b .env
%build
@@ -116,6 +113,9 @@ export HOSTNAME=$(hostname)
%{_libdir}/pkgconfig/xtb.pc
%changelog
+* Thu Sep 17 2020 Susi Lehtola <jussilehtola(a)fedoraproject.org> - 6.3.3-1
+- Update to 6.3.3.
+
* Sun Aug 16 2020 Iñaki Úcar <iucar(a)fedoraproject.org> - 6.3.2-2
-
https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
commit 9251b8b2c4c7bb3bd99910e4d9673e0b0f82051d
Author: Iñaki Úcar <iucar(a)fedoraproject.org>
Date: Sun Aug 16 17:16:53 2020 +0200
https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
diff --git a/xtb.spec b/xtb.spec
index 231dafb..193ae93 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -1,8 +1,16 @@
%define soname 6
+%if 0%{?fedora} >= 33
+%global blaslib flexiblas
+%global blasvar %{nil}
+%else
+%global blaslib openblas
+%global blasvar o
+%endif
+
Name: xtb
Version: 6.3.2
-Release: 1%{?dist}
+Release: 2%{?dist}
Summary: Semiempirical Extended Tight-Binding Program Package
License: LGPLv3+
URL:
https://github.com/grimme-lab/xtb/
@@ -20,7 +28,7 @@ Patch4: xtb-6.3.2-environment.patch
BuildRequires: gcc-gfortran
BuildRequires: meson
BuildRequires: ninja-build
-BuildRequires: openblas-devel
+BuildRequires: %{blaslib}-devel
# To generate man pages
BuildRequires: rubygem-asciidoctor
# The program queries $HOSTNAME at runtime and so fails to run in mock without this
@@ -55,7 +63,7 @@ This package contains development headers for xtb.
%patch4 -p1 -b .env
%build
-%meson -Dla_backend=custom -Dcustom_libraries=openblaso -Dtest_timeout=2000
+%meson -Dla_backend=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtest_timeout=2000
date=$(date)
# Create customized Fedora versioning
cat > %{_vpath_builddir}/xtb_version.fh <<EOF
@@ -108,6 +116,9 @@ export HOSTNAME=$(hostname)
%{_libdir}/pkgconfig/xtb.pc
%changelog
+* Sun Aug 16 2020 Iñaki Úcar <iucar(a)fedoraproject.org> - 6.3.2-2
+-
https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
+
* Wed Aug 05 2020 Susi Lehtola <jussilehtola(a)fedoraproject.org> - 6.3.2-1
- Update to 6.3.2.
commit 76375ef655db7226d649a2ba57eeb38b2e822e12
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Fri Aug 14 10:12:37 2020 +0200
Disable s390x since tests fail.
diff --git a/xtb.spec b/xtb.spec
index 637135a..231dafb 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -26,6 +26,9 @@ BuildRequires: rubygem-asciidoctor
# The program queries $HOSTNAME at runtime and so fails to run in mock without this
BuildRequires: hostname
+# Tests fail on s390x for some reason
+ExcludeArch: s390x
+
%description
The xtb program package developed by the Grimme group in Bonn.
commit b50e99a2322b3e0b63d90e98cdb970fd6fa0f794
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 19:44:53 2020 +0200
Remove environment modules
diff --git a/xtb.spec b/xtb.spec
index e710730..637135a 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -66,6 +66,8 @@ EOF
%meson_install
# Remove static library
rm %{buildroot}%{_libdir}/libxtb.a
+# Remove environment module files
+rm -rf %{buildroot}%{_datadir}/modules
# Create profile files
mkdir -p %{buildroot}%{_sysconfdir}/profile.d
commit f182b4f2dacf3c78777f8078b4ec299ec318ddc1
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 18:59:08 2020 +0200
Would it work now?
diff --git a/xtb-6.3.2-environment.patch b/xtb-6.3.2-environment.patch
index 278b4fe..b15068b 100644
--- a/xtb-6.3.2-environment.patch
+++ b/xtb-6.3.2-environment.patch
@@ -1,15 +1,32 @@
-diff -up xtb-6.3.2/src/type/environment.f90.env xtb-6.3.2/src/type/environment.f90
---- xtb-6.3.2/src/type/environment.f90.env 2020-07-02 18:41:41.000000000 +0200
-+++ xtb-6.3.2/src/type/environment.f90 2020-08-05 18:35:41.157099340 +0200
-@@ -135,8 +135,11 @@ subroutine initEnvironment(self, strict)
+From 89fac7a09ffb8d24db67e1135f0539f6eef8c7fd Mon Sep 17 00:00:00 2001
+From: Susi Lehtola <susi.lehtola(a)gmail.com>
+Date: Wed, 5 Aug 2020 19:52:06 +0300
+Subject: [PATCH] Add missing sanity checks for environment variables
+
+Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
+---
+ src/type/environment.f90 | 9 +++++++++
+ 1 file changed, 9 insertions(+)
+
+diff --git a/src/type/environment.f90 b/src/type/environment.f90
+index 50fe16e1..46c5260e 100644
+--- a/src/type/environment.f90
++++ b/src/type/environment.f90
+@@ -135,8 +135,17 @@ subroutine initEnvironment(self, strict)
call rdarg(0, self%whoami, err)
call rdvar('HOSTNAME', self%hostname, err)
-+ if (.not.allocated(self%hostname)) self%hostname = ''
++ if (err /= 0 .or. len(self%hostname) <= 0) then
++ call raise('E',"Parsing HOSTNAME failed!",1)
++ end if
call rdvar('HOME', self%home, err)
-+ if (.not.allocated(self%home)) self%home = ''
++ if (err /= 0 .or. len(self%home) <= 0) then
++ call raise('E',"Parsing HOME failed!",1)
++ end if
call rdvar('PATH', self%path, err)
-+ if (.not.allocated(self%path)) self%path = ''
++ if (err /= 0 .or. len(self%path) <= 0) then
++ call raise('E',"Parsing PATH failed!",1)
++ end if
call rdvar('XTBHOME', self%xtbhome, err)
if (.not.allocated(self%xtbhome)) self%xtbhome = ''
if (err /= 0 .or. len(self%xtbhome) <= 0) then
diff --git a/xtb-6.3.2-fedora.patch b/xtb-6.3.2-fedora.patch
index fd7021f..feec804 100644
--- a/xtb-6.3.2-fedora.patch
+++ b/xtb-6.3.2-fedora.patch
@@ -1,6 +1,6 @@
diff -up xtb-6.3.2/meson.build.fedoraver xtb-6.3.2/meson.build
--- xtb-6.3.2/meson.build.fedoraver 2020-07-02 18:41:41.000000000 +0200
-+++ xtb-6.3.2/meson.build 2020-08-05 14:34:12.917561183 +0200
++++ xtb-6.3.2/meson.build 2020-08-05 18:57:35.016053301 +0200
@@ -49,9 +49,6 @@ config = configuration_data({
'description': 'Semiempirical Extended Tight-Binding Program
Package',
'version': meson.project_version(),
@@ -11,32 +11,3 @@ diff -up xtb-6.3.2/meson.build.fedoraver xtb-6.3.2/meson.build
'prefix': get_option('prefix'),
'mandir': get_option('mandir'),
'bindir': get_option('bindir'),
-diff -up xtb-6.3.2/src/type/environment.f90.fedoraver xtb-6.3.2/src/type/environment.f90
---- xtb-6.3.2/src/type/environment.f90.fedoraver 2020-07-02 18:41:41.000000000 +0200
-+++ xtb-6.3.2/src/type/environment.f90 2020-08-05 14:34:12.921561017 +0200
-@@ -134,9 +134,25 @@ subroutine initEnvironment(self, strict)
- allocate(self%log(initialSize))
-
- call rdarg(0, self%whoami, err)
-+ if (err /= 0 .or. len(self%whoami) <= 0) then
-+ write (*,*) 'error parsing whoami'
-+ call exit(1)
-+ end if
- call rdvar('HOSTNAME', self%hostname, err)
-+ if (err /= 0 .or. len(self%hostname) <= 0) then
-+ write (*,*) 'error parsing hostname'
-+ call exit(1)
-+ end if
- call rdvar('HOME', self%home, err)
-+ if (err /= 0 .or. len(self%home) <= 0) then
-+ write (*,*) 'error parsing home'
-+ call exit(1)
-+ end if
- call rdvar('PATH', self%path, err)
-+ if (err /= 0 .or. len(self%path) <= 0) then
-+ write (*,*) 'error parsing path'
-+ call exit(1)
-+ end if
- call rdvar('XTBHOME', self%xtbhome, err)
- if (.not.allocated(self%xtbhome)) self%xtbhome = ''
- if (err /= 0 .or. len(self%xtbhome) <= 0) then
diff --git a/xtb-6.3.2-zerolen.patch b/xtb-6.3.2-zerolen.patch
index 6b63edd..99ed411 100644
--- a/xtb-6.3.2-zerolen.patch
+++ b/xtb-6.3.2-zerolen.patch
@@ -1,7 +1,19 @@
-diff -up xtb-6.3.2/src/mctc/mctc_systools.f90.zerolen
xtb-6.3.2/src/mctc/mctc_systools.f90
---- xtb-6.3.2/src/mctc/mctc_systools.f90.zerolen 2020-07-02 18:41:41.000000000 +0200
-+++ xtb-6.3.2/src/mctc/mctc_systools.f90 2020-08-05 17:37:26.263088445 +0200
-@@ -149,13 +149,15 @@ subroutine rdvar(name,var,iostat)
+From 5ccc78ef8f55732d14becdcf1d63527ee195ed02 Mon Sep 17 00:00:00 2001
+From: Susi Lehtola <susi.lehtola(a)gmail.com>
+Date: Wed, 5 Aug 2020 18:45:53 +0300
+Subject: [PATCH] Fix crash in get_environment_variable() for undefined
+ environment variables.
+
+Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
+---
+ src/mctc/mctc_systools.f90 | 18 +++++++++++-------
+ 1 file changed, 11 insertions(+), 7 deletions(-)
+
+diff --git a/src/mctc/mctc_systools.f90 b/src/mctc/mctc_systools.f90
+index a7a7d356..89314386 100644
+--- a/src/mctc/mctc_systools.f90
++++ b/src/mctc/mctc_systools.f90
+@@ -149,13 +149,17 @@ subroutine rdvar(name,var,iostat)
call raise('E','could not be allocated',1)
endif
endif
@@ -12,6 +24,8 @@ diff -up xtb-6.3.2/src/mctc/mctc_systools.f90.zerolen
xtb-6.3.2/src/mctc/mctc_sy
- return
- else
- call raise('E','System variable corrupted',1)
++ ! If the environment variable has not been set, l=0, and the
++ ! following get_environment_variable call crashes.
+ if (l.gt.0) then
+ call get_environment_variable(name,var,status=err)
+ if (err.ne.0) then
diff --git a/xtb.spec b/xtb.spec
index 4e90851..e710730 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -12,9 +12,9 @@ Source0:
https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{vers
Patch0: xtb-6.3.2-fedora.patch
# Use LAPACK for matmul;
https://github.com/grimme-lab/xtb/pull/266
Patch2: xtb-6.3.1-lapack.patch
-# Fix crash with zero length environment variables
+# Fix crash with zero length environment variables,
https://github.com/grimme-lab/xtb/pull/316
Patch3: xtb-6.3.2-zerolen.patch
-# Fix crash with environment variables
+# Add sanity checks to environment variables,
https://github.com/grimme-lab/xtb/pull/317
Patch4: xtb-6.3.2-environment.patch
BuildRequires: gcc-gfortran
@@ -79,6 +79,8 @@ EOF
%check
set
+# Set missing environment variable
+export HOSTNAME=$(hostname)
%meson_test
%files
commit fcd6f6e2fea8ca290dbd461e0ac11e3e73858d78
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 18:37:07 2020 +0200
Patch to set missing environment variables
diff --git a/xtb-6.3.2-environment.patch b/xtb-6.3.2-environment.patch
new file mode 100644
index 0000000..278b4fe
--- /dev/null
+++ b/xtb-6.3.2-environment.patch
@@ -0,0 +1,15 @@
+diff -up xtb-6.3.2/src/type/environment.f90.env xtb-6.3.2/src/type/environment.f90
+--- xtb-6.3.2/src/type/environment.f90.env 2020-07-02 18:41:41.000000000 +0200
++++ xtb-6.3.2/src/type/environment.f90 2020-08-05 18:35:41.157099340 +0200
+@@ -135,8 +135,11 @@ subroutine initEnvironment(self, strict)
+
+ call rdarg(0, self%whoami, err)
+ call rdvar('HOSTNAME', self%hostname, err)
++ if (.not.allocated(self%hostname)) self%hostname = ''
+ call rdvar('HOME', self%home, err)
++ if (.not.allocated(self%home)) self%home = ''
+ call rdvar('PATH', self%path, err)
++ if (.not.allocated(self%path)) self%path = ''
+ call rdvar('XTBHOME', self%xtbhome, err)
+ if (.not.allocated(self%xtbhome)) self%xtbhome = ''
+ if (err /= 0 .or. len(self%xtbhome) <= 0) then
diff --git a/xtb.spec b/xtb.spec
index 5d14c2a..4e90851 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -14,6 +14,8 @@ Patch0: xtb-6.3.2-fedora.patch
Patch2: xtb-6.3.1-lapack.patch
# Fix crash with zero length environment variables
Patch3: xtb-6.3.2-zerolen.patch
+# Fix crash with environment variables
+Patch4: xtb-6.3.2-environment.patch
BuildRequires: gcc-gfortran
BuildRequires: meson
@@ -47,6 +49,7 @@ This package contains development headers for xtb.
%patch0 -p1 -b .fedoraver
%patch2 -p1 -b .lapack
%patch3 -p1 -b .zerolen
+%patch4 -p1 -b .env
%build
%meson -Dla_backend=custom -Dcustom_libraries=openblaso -Dtest_timeout=2000
commit f60519c515ae2c0e50a0507b620584c6015daadb
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 18:15:40 2020 +0200
Print out environment.
diff --git a/xtb.spec b/xtb.spec
index b5018bb..5d14c2a 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -75,6 +75,7 @@ setenv XTBPATH %{_datadir}/xtb
EOF
%check
+set
%meson_test
%files
commit b5693ad344a5e28192e1cf4679c3376078f119a2
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 17:59:11 2020 +0200
Roll back to meson due to upstream's recommendation.
diff --git a/xtb-6.3.2-fedora.patch b/xtb-6.3.2-fedora.patch
index 82befc1..fd7021f 100644
--- a/xtb-6.3.2-fedora.patch
+++ b/xtb-6.3.2-fedora.patch
@@ -1,64 +1,42 @@
-diff -up xtb-6.3.2/CMakeLists.txt.fedora xtb-6.3.2/CMakeLists.txt
---- xtb-6.3.2/CMakeLists.txt.fedora 2020-07-02 18:41:41.000000000 +0200
-+++ xtb-6.3.2/CMakeLists.txt 2020-08-05 16:43:13.745021884 +0200
-@@ -1,10 +1,14 @@
- cmake_minimum_required(VERSION 3.9)
+diff -up xtb-6.3.2/meson.build.fedoraver xtb-6.3.2/meson.build
+--- xtb-6.3.2/meson.build.fedoraver 2020-07-02 18:41:41.000000000 +0200
++++ xtb-6.3.2/meson.build 2020-08-05 14:34:12.917561183 +0200
+@@ -49,9 +49,6 @@ config = configuration_data({
+ 'description': 'Semiempirical Extended Tight-Binding Program
Package',
+ 'version': meson.project_version(),
+ 'commit': commit,
+- 'date':
run_command(find_program('date'),'-I').stdout().strip(),
+- 'author': run_command(find_program('whoami')).stdout().strip(),
+- 'origin': run_command(find_program('hostname')).stdout().strip(),
+ 'prefix': get_option('prefix'),
+ 'mandir': get_option('mandir'),
+ 'bindir': get_option('bindir'),
+diff -up xtb-6.3.2/src/type/environment.f90.fedoraver xtb-6.3.2/src/type/environment.f90
+--- xtb-6.3.2/src/type/environment.f90.fedoraver 2020-07-02 18:41:41.000000000 +0200
++++ xtb-6.3.2/src/type/environment.f90 2020-08-05 14:34:12.921561017 +0200
+@@ -134,9 +134,25 @@ subroutine initEnvironment(self, strict)
+ allocate(self%log(initialSize))
-+set(XTB_VERSION_MAJOR 6)
-+set(XTB_VERSION_MINOR 3)
-+set(XTB_VERSION_MICRO 2)
-+
- # Setup the XTB Project
- project(xtb
-- VERSION 6.3.2
-+ VERSION ${XTB_VERSION_MAJOR}.${XTB_VERSION_MINOR}.${XTB_VERSION_MICRO}
-+ LANGUAGES C Fortran
- )
--enable_language(Fortran)
- enable_testing()
-
- set(xtb-dir "${CMAKE_CURRENT_SOURCE_DIR}")
-@@ -56,7 +60,7 @@ set_target_properties(lib-xtb-static PRO
- target_include_directories(lib-xtb-static
- PUBLIC
- $<BUILD_INTERFACE:${xtb-dir}/include>
-- $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
-+ $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
- )
-
- # Shared Library
-@@ -71,11 +75,13 @@ set_target_properties(lib-xtb-shared PRO
- Fortran_MODULE_DIRECTORY ${xtb-mod}
- LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}
- OUTPUT_NAME xtb
-+ VERSION ${PROJECT_VERSION}
-+ SOVERSION ${XTB_VERSION_MAJOR}
- )
- target_include_directories(lib-xtb-shared
- PUBLIC
- $<BUILD_INTERFACE:${xtb-dir}/include>
-- $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
-+ $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
- )
-
- # Executables
-@@ -93,7 +99,7 @@ target_include_directories(xtb-exe PRIVA
-
- # Install
- install(FILES "${xtb-dir}/include/xtb.h"
-- DESTINATION include/xtb/
-+ DESTINATION include
- )
- install(FILES
- "${xtb-dir}/param_gfn0-xtb.txt"
-@@ -105,8 +111,8 @@ install(FILES
- )
- install(TARGETS lib-xtb-static lib-xtb-shared xtb-exe
- EXPORT xtbTargets
-- LIBRARY DESTINATION lib
-- ARCHIVE DESTINATION lib
-+ LIBRARY DESTINATION lib${LIB_SUFFIX}
-+ ARCHIVE DESTINATION lib${LIB_SUFFIX}
- RUNTIME DESTINATION bin
- )
- # CMake package files
+ call rdarg(0, self%whoami, err)
++ if (err /= 0 .or. len(self%whoami) <= 0) then
++ write (*,*) 'error parsing whoami'
++ call exit(1)
++ end if
+ call rdvar('HOSTNAME', self%hostname, err)
++ if (err /= 0 .or. len(self%hostname) <= 0) then
++ write (*,*) 'error parsing hostname'
++ call exit(1)
++ end if
+ call rdvar('HOME', self%home, err)
++ if (err /= 0 .or. len(self%home) <= 0) then
++ write (*,*) 'error parsing home'
++ call exit(1)
++ end if
+ call rdvar('PATH', self%path, err)
++ if (err /= 0 .or. len(self%path) <= 0) then
++ write (*,*) 'error parsing path'
++ call exit(1)
++ end if
+ call rdvar('XTBHOME', self%xtbhome, err)
+ if (.not.allocated(self%xtbhome)) self%xtbhome = ''
+ if (err /= 0 .or. len(self%xtbhome) <= 0) then
diff --git a/xtb.spec b/xtb.spec
index f3efcc3..b5018bb 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -8,24 +8,21 @@ License: LGPLv3+
URL:
https://github.com/grimme-lab/xtb/
Source0:
https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{version}.tar.gz
+# Fedora versioning
+Patch0: xtb-6.3.2-fedora.patch
# Use LAPACK for matmul;
https://github.com/grimme-lab/xtb/pull/266
Patch2: xtb-6.3.1-lapack.patch
-# Patch for CMake library suffix,
https://github.com/grimme-lab/xtb/pull/311
-# Patch to set soname in CMake,
https://github.com/grimme-lab/xtb/pull/312
-# Correct include dir in CMake,
https://github.com/grimme-lab/xtb/pull/313
-# No need to have C++,
https://github.com/grimme-lab/xtb/pull/314
-Patch6: xtb-6.3.2-fedora.patch
-# Fix crashes for zero-length environment variabes
-Patch7: xtb-6.3.2-zerolen.patch
+# Fix crash with zero length environment variables
+Patch3: xtb-6.3.2-zerolen.patch
BuildRequires: gcc-gfortran
-BuildRequires: cmake
+BuildRequires: meson
+BuildRequires: ninja-build
BuildRequires: openblas-devel
# To generate man pages
BuildRequires: rubygem-asciidoctor
# The program queries $HOSTNAME at runtime and so fails to run in mock without this
BuildRequires: hostname
-BuildRequires: coreutils
%description
The xtb program package developed by the Grimme group in Bonn.
@@ -41,34 +38,29 @@ This package contains the data files and shared libraries for xtb.
%package devel
Summary: Development headers for xtb
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
-# For directory ownership
-Requires: cmake-filesystem
%description devel
This package contains development headers for xtb.
%prep
%setup -q
+%patch0 -p1 -b .fedoraver
%patch2 -p1 -b .lapack
-%patch6 -p1 -b .fedora
-%patch7 -p1 -b .zerolen
+%patch3 -p1 -b .zerolen
%build
-%cmake -DBLAS_LIBRARIES="-lopenblaso"
-DLAPACK_LIBRARIES="-lopenblaso"
-# Customized Fedora versioning
-if [[ ! -f cmake/xtb_version.fh ]]; then
- echo config file does not exist!
-fi
+%meson -Dla_backend=custom -Dcustom_libraries=openblaso -Dtest_timeout=2000
date=$(date)
-cat > cmake/xtb_version.fh <<EOF
+# Create customized Fedora versioning
+cat > %{_vpath_builddir}/xtb_version.fh <<EOF
character(len=*),parameter :: version = "%{version}-%{release}%{dist}"
character(len=*),parameter :: date = "$date"
character(len=*),parameter :: author = "Fedora project"
EOF
-%cmake_build
+%meson_build
%install
-%cmake_install
+%meson_install
# Remove static library
rm %{buildroot}%{_libdir}/libxtb.a
@@ -82,13 +74,8 @@ cat > %{buildroot}%{_sysconfdir}/profile.d/xtb.csh <<EOF
setenv XTBPATH %{_datadir}/xtb
EOF
-# Generate man pages
-mkdir -p %{buildroot}%{_mandir}/man{1,7}
-asciidoctor -b manpage man/xtb.1.adoc -o %{buildroot}%{_mandir}/man1/xtb.1
-asciidoctor -b manpage man/xcontrol.7.adoc -o %{buildroot}%{_mandir}/man7/xcontrol.7
-
%check
-%ctest
+%meson_test
%files
# LGPLv3+ license is stated at bottom of README.md
@@ -107,11 +94,10 @@ asciidoctor -b manpage man/xcontrol.7.adoc -o
%{buildroot}%{_mandir}/man7/xcontr
%files devel
%{_includedir}/xtb.h
%{_libdir}/libxtb.so
-%{_datadir}/cmake/xtb/
+%{_libdir}/pkgconfig/xtb.pc
%changelog
* Wed Aug 05 2020 Susi Lehtola <jussilehtola(a)fedoraproject.org> - 6.3.2-1
-- Switch to CMake build system.
- Update to 6.3.2.
* Sat Aug 01 2020 Fedora Release Engineering <releng(a)fedoraproject.org> - 6.3.1-7
commit bdf6be7c498b00d071d69dc9516590394ffcad74
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 17:38:37 2020 +0200
Another try
diff --git a/xtb-6.3.2-zerolen.patch b/xtb-6.3.2-zerolen.patch
new file mode 100644
index 0000000..6b63edd
--- /dev/null
+++ b/xtb-6.3.2-zerolen.patch
@@ -0,0 +1,26 @@
+diff -up xtb-6.3.2/src/mctc/mctc_systools.f90.zerolen
xtb-6.3.2/src/mctc/mctc_systools.f90
+--- xtb-6.3.2/src/mctc/mctc_systools.f90.zerolen 2020-07-02 18:41:41.000000000 +0200
++++ xtb-6.3.2/src/mctc/mctc_systools.f90 2020-08-05 17:37:26.263088445 +0200
+@@ -149,13 +149,15 @@ subroutine rdvar(name,var,iostat)
+ call raise('E','could not be allocated',1)
+ endif
+ endif
+- call get_environment_variable(name,var,status=err)
+- if (err.ne.0) then
+- if (present(iostat)) then
+- iostat = err
+- return
+- else
+- call raise('E','System variable corrupted',1)
++ if (l.gt.0) then
++ call get_environment_variable(name,var,status=err)
++ if (err.ne.0) then
++ if (present(iostat)) then
++ iostat = err
++ return
++ else
++ call raise('E','System variable corrupted',1)
++ endif
+ endif
+ endif
+ if (present(iostat)) iostat=0
diff --git a/xtb.spec b/xtb.spec
index 5f086c9..f3efcc3 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -15,6 +15,8 @@ Patch2: xtb-6.3.1-lapack.patch
# Correct include dir in CMake,
https://github.com/grimme-lab/xtb/pull/313
# No need to have C++,
https://github.com/grimme-lab/xtb/pull/314
Patch6: xtb-6.3.2-fedora.patch
+# Fix crashes for zero-length environment variabes
+Patch7: xtb-6.3.2-zerolen.patch
BuildRequires: gcc-gfortran
BuildRequires: cmake
@@ -49,6 +51,7 @@ This package contains development headers for xtb.
%setup -q
%patch2 -p1 -b .lapack
%patch6 -p1 -b .fedora
+%patch7 -p1 -b .zerolen
%build
%cmake -DBLAS_LIBRARIES="-lopenblaso"
-DLAPACK_LIBRARIES="-lopenblaso"
commit ee6eeb074a639cfcccc9ed4ed06a1cfa3f326588
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 17:15:13 2020 +0200
Revert "Try to figure out the problem on the build system"
This reverts commit ac65cc987ff7652e83f5c42255a6a7f7579f9f72.
diff --git a/xtb-6.3.2-systools.patch b/xtb-6.3.2-systools.patch
deleted file mode 100644
index 7d8e916..0000000
--- a/xtb-6.3.2-systools.patch
+++ /dev/null
@@ -1,23 +0,0 @@
-diff -up xtb-6.3.2/src/mctc/mctc_systools.f90.orig xtb-6.3.2/src/mctc/mctc_systools.f90
---- xtb-6.3.2/src/mctc/mctc_systools.f90.orig 2020-07-02 18:41:41.000000000 +0200
-+++ xtb-6.3.2/src/mctc/mctc_systools.f90 2020-08-05 17:04:33.382384409 +0200
-@@ -54,8 +54,8 @@ end subroutine getline
-
- subroutine rdpath(path,arg,fname,ex)
- implicit none
-- character(len=*),intent(in) :: arg
-- character(len=*),intent(in) :: path
-+ character(len=:),intent(in) :: arg
-+ character(len=:),intent(in) :: path
- character(len=:),allocatable,intent(out) :: fname
- logical,intent(out),optional :: ex
-
-@@ -126,7 +126,7 @@ subroutine rdarg(i,arg,iostat)
- end subroutine rdarg
-
- subroutine rdvar(name,var,iostat)
-- character(len=*),intent(in) :: name
-+ character(len=:),intent(in) :: name
- character(len=:),allocatable,intent(out) :: var
- integer,intent(out),optional :: iostat
- integer :: l,err
diff --git a/xtb.spec b/xtb.spec
index 3323ec8..5f086c9 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -16,9 +16,6 @@ Patch2: xtb-6.3.1-lapack.patch
# No need to have C++,
https://github.com/grimme-lab/xtb/pull/314
Patch6: xtb-6.3.2-fedora.patch
-# No len=* in systools
-Patch7: xtb-6.3.2-systools.patch
-
BuildRequires: gcc-gfortran
BuildRequires: cmake
BuildRequires: openblas-devel
@@ -52,7 +49,6 @@ This package contains development headers for xtb.
%setup -q
%patch2 -p1 -b .lapack
%patch6 -p1 -b .fedora
-%patch7 -p1 -b .systools
%build
%cmake -DBLAS_LIBRARIES="-lopenblaso"
-DLAPACK_LIBRARIES="-lopenblaso"
commit ac65cc987ff7652e83f5c42255a6a7f7579f9f72
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 17:07:55 2020 +0200
Try to figure out the problem on the build system
diff --git a/xtb-6.3.2-systools.patch b/xtb-6.3.2-systools.patch
new file mode 100644
index 0000000..7d8e916
--- /dev/null
+++ b/xtb-6.3.2-systools.patch
@@ -0,0 +1,23 @@
+diff -up xtb-6.3.2/src/mctc/mctc_systools.f90.orig xtb-6.3.2/src/mctc/mctc_systools.f90
+--- xtb-6.3.2/src/mctc/mctc_systools.f90.orig 2020-07-02 18:41:41.000000000 +0200
++++ xtb-6.3.2/src/mctc/mctc_systools.f90 2020-08-05 17:04:33.382384409 +0200
+@@ -54,8 +54,8 @@ end subroutine getline
+
+ subroutine rdpath(path,arg,fname,ex)
+ implicit none
+- character(len=*),intent(in) :: arg
+- character(len=*),intent(in) :: path
++ character(len=:),intent(in) :: arg
++ character(len=:),intent(in) :: path
+ character(len=:),allocatable,intent(out) :: fname
+ logical,intent(out),optional :: ex
+
+@@ -126,7 +126,7 @@ subroutine rdarg(i,arg,iostat)
+ end subroutine rdarg
+
+ subroutine rdvar(name,var,iostat)
+- character(len=*),intent(in) :: name
++ character(len=:),intent(in) :: name
+ character(len=:),allocatable,intent(out) :: var
+ integer,intent(out),optional :: iostat
+ integer :: l,err
diff --git a/xtb.spec b/xtb.spec
index 5f086c9..3323ec8 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -16,6 +16,9 @@ Patch2: xtb-6.3.1-lapack.patch
# No need to have C++,
https://github.com/grimme-lab/xtb/pull/314
Patch6: xtb-6.3.2-fedora.patch
+# No len=* in systools
+Patch7: xtb-6.3.2-systools.patch
+
BuildRequires: gcc-gfortran
BuildRequires: cmake
BuildRequires: openblas-devel
@@ -49,6 +52,7 @@ This package contains development headers for xtb.
%setup -q
%patch2 -p1 -b .lapack
%patch6 -p1 -b .fedora
+%patch7 -p1 -b .systools
%build
%cmake -DBLAS_LIBRARIES="-lopenblaso"
-DLAPACK_LIBRARIES="-lopenblaso"
commit be077974208da3fc401ba52863996630c69a1010
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 16:44:36 2020 +0200
Unite patches
diff --git a/xtb-6.3.2-c++.patch b/xtb-6.3.2-c++.patch
deleted file mode 100644
index 88dd11f..0000000
--- a/xtb-6.3.2-c++.patch
+++ /dev/null
@@ -1,26 +0,0 @@
-From 6d770ccc88cbc40ea1d089c48efb3dd7c4645123 Mon Sep 17 00:00:00 2001
-From: Susi Lehtola <susi.lehtola(a)gmail.com>
-Date: Wed, 5 Aug 2020 17:30:40 +0300
-Subject: [PATCH] Specify used languages in CMake project (no C++ needed).
-
-Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
----
- CMakeLists.txt | 4 ++--
- 1 file changed, 2 insertions(+), 2 deletions(-)
-
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 493d6476..6f7095aa 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -2,9 +2,9 @@ cmake_minimum_required(VERSION 3.9)
-
- # Setup the XTB Project
- project(xtb
-- VERSION 6.3.2
-+ VERSION 6.3.2
-+ LANGUAGES C Fortran
- )
--enable_language(Fortran)
- enable_testing()
-
- set(xtb-dir "${CMAKE_CURRENT_SOURCE_DIR}")
diff --git a/xtb-6.3.2-cmake.patch b/xtb-6.3.2-cmake.patch
deleted file mode 100644
index 3e86abb..0000000
--- a/xtb-6.3.2-cmake.patch
+++ /dev/null
@@ -1,25 +0,0 @@
-From 35b654746dc0a7c7373ac11c8a924db54e9738ec Mon Sep 17 00:00:00 2001
-From: Susi Lehtola <susi.lehtola(a)gmail.com>
-Date: Wed, 5 Aug 2020 16:06:44 +0300
-Subject: [PATCH] Use library suffix.
-
-Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
----
- CMakeLists.txt | 4 ++--
- 1 file changed, 2 insertions(+), 2 deletions(-)
-
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 493d6476..44ae4e43 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -105,8 +105,8 @@ install(FILES
- )
- install(TARGETS lib-xtb-static lib-xtb-shared xtb-exe
- EXPORT xtbTargets
-- LIBRARY DESTINATION lib
-- ARCHIVE DESTINATION lib
-+ LIBRARY DESTINATION lib${LIB_SUFFIX}
-+ ARCHIVE DESTINATION lib${LIB_SUFFIX}
- RUNTIME DESTINATION bin
- )
- # CMake package files
diff --git a/xtb-6.3.2-fedora.patch b/xtb-6.3.2-fedora.patch
new file mode 100644
index 0000000..82befc1
--- /dev/null
+++ b/xtb-6.3.2-fedora.patch
@@ -0,0 +1,64 @@
+diff -up xtb-6.3.2/CMakeLists.txt.fedora xtb-6.3.2/CMakeLists.txt
+--- xtb-6.3.2/CMakeLists.txt.fedora 2020-07-02 18:41:41.000000000 +0200
++++ xtb-6.3.2/CMakeLists.txt 2020-08-05 16:43:13.745021884 +0200
+@@ -1,10 +1,14 @@
+ cmake_minimum_required(VERSION 3.9)
+
++set(XTB_VERSION_MAJOR 6)
++set(XTB_VERSION_MINOR 3)
++set(XTB_VERSION_MICRO 2)
++
+ # Setup the XTB Project
+ project(xtb
+- VERSION 6.3.2
++ VERSION ${XTB_VERSION_MAJOR}.${XTB_VERSION_MINOR}.${XTB_VERSION_MICRO}
++ LANGUAGES C Fortran
+ )
+-enable_language(Fortran)
+ enable_testing()
+
+ set(xtb-dir "${CMAKE_CURRENT_SOURCE_DIR}")
+@@ -56,7 +60,7 @@ set_target_properties(lib-xtb-static PRO
+ target_include_directories(lib-xtb-static
+ PUBLIC
+ $<BUILD_INTERFACE:${xtb-dir}/include>
+- $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
++ $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
+ )
+
+ # Shared Library
+@@ -71,11 +75,13 @@ set_target_properties(lib-xtb-shared PRO
+ Fortran_MODULE_DIRECTORY ${xtb-mod}
+ LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}
+ OUTPUT_NAME xtb
++ VERSION ${PROJECT_VERSION}
++ SOVERSION ${XTB_VERSION_MAJOR}
+ )
+ target_include_directories(lib-xtb-shared
+ PUBLIC
+ $<BUILD_INTERFACE:${xtb-dir}/include>
+- $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
++ $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
+ )
+
+ # Executables
+@@ -93,7 +99,7 @@ target_include_directories(xtb-exe PRIVA
+
+ # Install
+ install(FILES "${xtb-dir}/include/xtb.h"
+- DESTINATION include/xtb/
++ DESTINATION include
+ )
+ install(FILES
+ "${xtb-dir}/param_gfn0-xtb.txt"
+@@ -105,8 +111,8 @@ install(FILES
+ )
+ install(TARGETS lib-xtb-static lib-xtb-shared xtb-exe
+ EXPORT xtbTargets
+- LIBRARY DESTINATION lib
+- ARCHIVE DESTINATION lib
++ LIBRARY DESTINATION lib${LIB_SUFFIX}
++ ARCHIVE DESTINATION lib${LIB_SUFFIX}
+ RUNTIME DESTINATION bin
+ )
+ # CMake package files
diff --git a/xtb-6.3.2-include.patch b/xtb-6.3.2-include.patch
deleted file mode 100644
index 8eefc91..0000000
--- a/xtb-6.3.2-include.patch
+++ /dev/null
@@ -1,41 +0,0 @@
-From 40bcd601d30584e25e72dc9ef1fbb7a04ffbd86f Mon Sep 17 00:00:00 2001
-From: Susi Lehtola <susi.lehtola(a)gmail.com>
-Date: Wed, 5 Aug 2020 17:05:13 +0300
-Subject: [PATCH] Same header include directory in CMake as in meson.
-
-Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
----
- CMakeLists.txt | 6 +++---
- 1 file changed, 3 insertions(+), 3 deletions(-)
-
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 493d6476..e3d0338c 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -56,7 +56,7 @@ set_target_properties(lib-xtb-static PROPERTIES
- target_include_directories(lib-xtb-static
- PUBLIC
- $<BUILD_INTERFACE:${xtb-dir}/include>
-- $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
-+ $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
- )
-
- # Shared Library
-@@ -75,7 +75,7 @@ set_target_properties(lib-xtb-shared PROPERTIES
- target_include_directories(lib-xtb-shared
- PUBLIC
- $<BUILD_INTERFACE:${xtb-dir}/include>
-- $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
-+ $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
- )
-
- # Executables
-@@ -93,7 +93,7 @@ target_include_directories(xtb-exe PRIVATE
"${xtb-dir}/include")
-
- # Install
- install(FILES "${xtb-dir}/include/xtb.h"
-- DESTINATION include/xtb/
-+ DESTINATION include
- )
- install(FILES
- "${xtb-dir}/param_gfn0-xtb.txt"
diff --git a/xtb-6.3.2-soname.patch b/xtb-6.3.2-soname.patch
deleted file mode 100644
index 319b49b..0000000
--- a/xtb-6.3.2-soname.patch
+++ /dev/null
@@ -1,36 +0,0 @@
-From c84af1abdb2dedc551ddb0973a4bb7e9be244ea6 Mon Sep 17 00:00:00 2001
-From: Susi Lehtola <susi.lehtola(a)gmail.com>
-Date: Wed, 5 Aug 2020 16:35:43 +0300
-Subject: [PATCH] Use soname in CMake builds
-
----
- CMakeLists.txt | 8 +++++++-
- 1 file changed, 7 insertions(+), 1 deletion(-)
-
-diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 493d6476..cbc00ff4 100644
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -1,8 +1,12 @@
- cmake_minimum_required(VERSION 3.9)
-
-+set(XTB_VERSION_MAJOR 6)
-+set(XTB_VERSION_MINOR 3)
-+set(XTB_VERSION_MICRO 2)
-+
- # Setup the XTB Project
- project(xtb
-- VERSION 6.3.2
-+ VERSION ${XTB_VERSION_MAJOR}.${XTB_VERSION_MINOR}.${XTB_VERSION_MICRO}
- )
- enable_language(Fortran)
- enable_testing()
-@@ -71,6 +75,8 @@ set_target_properties(lib-xtb-shared PROPERTIES
- Fortran_MODULE_DIRECTORY ${xtb-mod}
- LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}
- OUTPUT_NAME xtb
-+ VERSION ${PROJECT_VERSION}
-+ SOVERSION ${XTB_VERSION_MAJOR}
- )
- target_include_directories(lib-xtb-shared
- PUBLIC
diff --git a/xtb.spec b/xtb.spec
index 6ade2a3..5f086c9 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -11,13 +11,10 @@ Source0:
https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{vers
# Use LAPACK for matmul;
https://github.com/grimme-lab/xtb/pull/266
Patch2: xtb-6.3.1-lapack.patch
# Patch for CMake library suffix,
https://github.com/grimme-lab/xtb/pull/311
-Patch3: xtb-6.3.2-cmake.patch
# Patch to set soname in CMake,
https://github.com/grimme-lab/xtb/pull/312
-Patch4: xtb-6.3.2-soname.patch
# Correct include dir in CMake,
https://github.com/grimme-lab/xtb/pull/313
-Patch5: xtb-6.3.2-include.patch
# No need to have C++,
https://github.com/grimme-lab/xtb/pull/314
-Patch6: xtb-6.3.2-c++.patch
+Patch6: xtb-6.3.2-fedora.patch
BuildRequires: gcc-gfortran
BuildRequires: cmake
@@ -51,10 +48,7 @@ This package contains development headers for xtb.
%prep
%setup -q
%patch2 -p1 -b .lapack
-%patch3 -p1 -b .libsuffix
-%patch4 -p1 -b .soname
-%patch5 -p1 -b .include
-%patch6 -p1 -b .c++
+%patch6 -p1 -b .fedora
%build
%cmake -DBLAS_LIBRARIES="-lopenblaso"
-DLAPACK_LIBRARIES="-lopenblaso"
commit 100aad6d36e2d75ae984ddc74e426c9fac3a9b9b
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 16:33:18 2020 +0200
No C++ needed for CMake
diff --git a/xtb-6.3.2-c++.patch b/xtb-6.3.2-c++.patch
new file mode 100644
index 0000000..88dd11f
--- /dev/null
+++ b/xtb-6.3.2-c++.patch
@@ -0,0 +1,26 @@
+From 6d770ccc88cbc40ea1d089c48efb3dd7c4645123 Mon Sep 17 00:00:00 2001
+From: Susi Lehtola <susi.lehtola(a)gmail.com>
+Date: Wed, 5 Aug 2020 17:30:40 +0300
+Subject: [PATCH] Specify used languages in CMake project (no C++ needed).
+
+Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
+---
+ CMakeLists.txt | 4 ++--
+ 1 file changed, 2 insertions(+), 2 deletions(-)
+
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 493d6476..6f7095aa 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -2,9 +2,9 @@ cmake_minimum_required(VERSION 3.9)
+
+ # Setup the XTB Project
+ project(xtb
+- VERSION 6.3.2
++ VERSION 6.3.2
++ LANGUAGES C Fortran
+ )
+-enable_language(Fortran)
+ enable_testing()
+
+ set(xtb-dir "${CMAKE_CURRENT_SOURCE_DIR}")
commit d1181b88283128af8465b37663c4c0f4e496d6c3
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 16:33:12 2020 +0200
No C++ needed for CMake
diff --git a/xtb.spec b/xtb.spec
index 777b7f7..6ade2a3 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -14,8 +14,10 @@ Patch2: xtb-6.3.1-lapack.patch
Patch3: xtb-6.3.2-cmake.patch
# Patch to set soname in CMake,
https://github.com/grimme-lab/xtb/pull/312
Patch4: xtb-6.3.2-soname.patch
-# Correct include dir in CMake
+# Correct include dir in CMake,
https://github.com/grimme-lab/xtb/pull/313
Patch5: xtb-6.3.2-include.patch
+# No need to have C++,
https://github.com/grimme-lab/xtb/pull/314
+Patch6: xtb-6.3.2-c++.patch
BuildRequires: gcc-gfortran
BuildRequires: cmake
@@ -52,6 +54,7 @@ This package contains development headers for xtb.
%patch3 -p1 -b .libsuffix
%patch4 -p1 -b .soname
%patch5 -p1 -b .include
+%patch6 -p1 -b .c++
%build
%cmake -DBLAS_LIBRARIES="-lopenblaso"
-DLAPACK_LIBRARIES="-lopenblaso"
commit 29474781c12c0e67baec904fa38e6e75a2349709
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 16:14:59 2020 +0200
Switch to CMake.
diff --git a/xtb-6.3.2-cmake.patch b/xtb-6.3.2-cmake.patch
new file mode 100644
index 0000000..3e86abb
--- /dev/null
+++ b/xtb-6.3.2-cmake.patch
@@ -0,0 +1,25 @@
+From 35b654746dc0a7c7373ac11c8a924db54e9738ec Mon Sep 17 00:00:00 2001
+From: Susi Lehtola <susi.lehtola(a)gmail.com>
+Date: Wed, 5 Aug 2020 16:06:44 +0300
+Subject: [PATCH] Use library suffix.
+
+Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
+---
+ CMakeLists.txt | 4 ++--
+ 1 file changed, 2 insertions(+), 2 deletions(-)
+
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 493d6476..44ae4e43 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -105,8 +105,8 @@ install(FILES
+ )
+ install(TARGETS lib-xtb-static lib-xtb-shared xtb-exe
+ EXPORT xtbTargets
+- LIBRARY DESTINATION lib
+- ARCHIVE DESTINATION lib
++ LIBRARY DESTINATION lib${LIB_SUFFIX}
++ ARCHIVE DESTINATION lib${LIB_SUFFIX}
+ RUNTIME DESTINATION bin
+ )
+ # CMake package files
diff --git a/xtb-6.3.2-fedoraver.patch b/xtb-6.3.2-fedoraver.patch
deleted file mode 100644
index fd7021f..0000000
--- a/xtb-6.3.2-fedoraver.patch
+++ /dev/null
@@ -1,42 +0,0 @@
-diff -up xtb-6.3.2/meson.build.fedoraver xtb-6.3.2/meson.build
---- xtb-6.3.2/meson.build.fedoraver 2020-07-02 18:41:41.000000000 +0200
-+++ xtb-6.3.2/meson.build 2020-08-05 14:34:12.917561183 +0200
-@@ -49,9 +49,6 @@ config = configuration_data({
- 'description': 'Semiempirical Extended Tight-Binding Program
Package',
- 'version': meson.project_version(),
- 'commit': commit,
-- 'date':
run_command(find_program('date'),'-I').stdout().strip(),
-- 'author': run_command(find_program('whoami')).stdout().strip(),
-- 'origin': run_command(find_program('hostname')).stdout().strip(),
- 'prefix': get_option('prefix'),
- 'mandir': get_option('mandir'),
- 'bindir': get_option('bindir'),
-diff -up xtb-6.3.2/src/type/environment.f90.fedoraver xtb-6.3.2/src/type/environment.f90
---- xtb-6.3.2/src/type/environment.f90.fedoraver 2020-07-02 18:41:41.000000000 +0200
-+++ xtb-6.3.2/src/type/environment.f90 2020-08-05 14:34:12.921561017 +0200
-@@ -134,9 +134,25 @@ subroutine initEnvironment(self, strict)
- allocate(self%log(initialSize))
-
- call rdarg(0, self%whoami, err)
-+ if (err /= 0 .or. len(self%whoami) <= 0) then
-+ write (*,*) 'error parsing whoami'
-+ call exit(1)
-+ end if
- call rdvar('HOSTNAME', self%hostname, err)
-+ if (err /= 0 .or. len(self%hostname) <= 0) then
-+ write (*,*) 'error parsing hostname'
-+ call exit(1)
-+ end if
- call rdvar('HOME', self%home, err)
-+ if (err /= 0 .or. len(self%home) <= 0) then
-+ write (*,*) 'error parsing home'
-+ call exit(1)
-+ end if
- call rdvar('PATH', self%path, err)
-+ if (err /= 0 .or. len(self%path) <= 0) then
-+ write (*,*) 'error parsing path'
-+ call exit(1)
-+ end if
- call rdvar('XTBHOME', self%xtbhome, err)
- if (.not.allocated(self%xtbhome)) self%xtbhome = ''
- if (err /= 0 .or. len(self%xtbhome) <= 0) then
diff --git a/xtb-6.3.2-include.patch b/xtb-6.3.2-include.patch
new file mode 100644
index 0000000..8eefc91
--- /dev/null
+++ b/xtb-6.3.2-include.patch
@@ -0,0 +1,41 @@
+From 40bcd601d30584e25e72dc9ef1fbb7a04ffbd86f Mon Sep 17 00:00:00 2001
+From: Susi Lehtola <susi.lehtola(a)gmail.com>
+Date: Wed, 5 Aug 2020 17:05:13 +0300
+Subject: [PATCH] Same header include directory in CMake as in meson.
+
+Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
+---
+ CMakeLists.txt | 6 +++---
+ 1 file changed, 3 insertions(+), 3 deletions(-)
+
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 493d6476..e3d0338c 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -56,7 +56,7 @@ set_target_properties(lib-xtb-static PROPERTIES
+ target_include_directories(lib-xtb-static
+ PUBLIC
+ $<BUILD_INTERFACE:${xtb-dir}/include>
+- $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
++ $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
+ )
+
+ # Shared Library
+@@ -75,7 +75,7 @@ set_target_properties(lib-xtb-shared PROPERTIES
+ target_include_directories(lib-xtb-shared
+ PUBLIC
+ $<BUILD_INTERFACE:${xtb-dir}/include>
+- $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include/xtb>
++ $<INSTALL_INTERFACE:$<INSTALL_PREFIX>/include>
+ )
+
+ # Executables
+@@ -93,7 +93,7 @@ target_include_directories(xtb-exe PRIVATE
"${xtb-dir}/include")
+
+ # Install
+ install(FILES "${xtb-dir}/include/xtb.h"
+- DESTINATION include/xtb/
++ DESTINATION include
+ )
+ install(FILES
+ "${xtb-dir}/param_gfn0-xtb.txt"
diff --git a/xtb-6.3.2-soname.patch b/xtb-6.3.2-soname.patch
new file mode 100644
index 0000000..319b49b
--- /dev/null
+++ b/xtb-6.3.2-soname.patch
@@ -0,0 +1,36 @@
+From c84af1abdb2dedc551ddb0973a4bb7e9be244ea6 Mon Sep 17 00:00:00 2001
+From: Susi Lehtola <susi.lehtola(a)gmail.com>
+Date: Wed, 5 Aug 2020 16:35:43 +0300
+Subject: [PATCH] Use soname in CMake builds
+
+---
+ CMakeLists.txt | 8 +++++++-
+ 1 file changed, 7 insertions(+), 1 deletion(-)
+
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 493d6476..cbc00ff4 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -1,8 +1,12 @@
+ cmake_minimum_required(VERSION 3.9)
+
++set(XTB_VERSION_MAJOR 6)
++set(XTB_VERSION_MINOR 3)
++set(XTB_VERSION_MICRO 2)
++
+ # Setup the XTB Project
+ project(xtb
+- VERSION 6.3.2
++ VERSION ${XTB_VERSION_MAJOR}.${XTB_VERSION_MINOR}.${XTB_VERSION_MICRO}
+ )
+ enable_language(Fortran)
+ enable_testing()
+@@ -71,6 +75,8 @@ set_target_properties(lib-xtb-shared PROPERTIES
+ Fortran_MODULE_DIRECTORY ${xtb-mod}
+ LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}
+ OUTPUT_NAME xtb
++ VERSION ${PROJECT_VERSION}
++ SOVERSION ${XTB_VERSION_MAJOR}
+ )
+ target_include_directories(lib-xtb-shared
+ PUBLIC
diff --git a/xtb.spec b/xtb.spec
index 32807d6..777b7f7 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -8,19 +8,23 @@ License: LGPLv3+
URL:
https://github.com/grimme-lab/xtb/
Source0:
https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{version}.tar.gz
-# Fedora versioning
-Patch0: xtb-6.3.2-fedoraver.patch
# Use LAPACK for matmul;
https://github.com/grimme-lab/xtb/pull/266
Patch2: xtb-6.3.1-lapack.patch
+# Patch for CMake library suffix,
https://github.com/grimme-lab/xtb/pull/311
+Patch3: xtb-6.3.2-cmake.patch
+# Patch to set soname in CMake,
https://github.com/grimme-lab/xtb/pull/312
+Patch4: xtb-6.3.2-soname.patch
+# Correct include dir in CMake
+Patch5: xtb-6.3.2-include.patch
BuildRequires: gcc-gfortran
-BuildRequires: meson
-BuildRequires: ninja-build
+BuildRequires: cmake
BuildRequires: openblas-devel
# To generate man pages
BuildRequires: rubygem-asciidoctor
# The program queries $HOSTNAME at runtime and so fails to run in mock without this
BuildRequires: hostname
+BuildRequires: coreutils
%description
The xtb program package developed by the Grimme group in Bonn.
@@ -36,28 +40,35 @@ This package contains the data files and shared libraries for xtb.
%package devel
Summary: Development headers for xtb
Requires: %{name}-libs%{?_isa} = %{version}-%{release}
+# For directory ownership
+Requires: cmake-filesystem
%description devel
This package contains development headers for xtb.
%prep
%setup -q
-%patch0 -p1 -b .fedoraver
%patch2 -p1 -b .lapack
+%patch3 -p1 -b .libsuffix
+%patch4 -p1 -b .soname
+%patch5 -p1 -b .include
%build
-%meson -Dla_backend=custom -Dcustom_libraries=openblaso -Dtest_timeout=2000
+%cmake -DBLAS_LIBRARIES="-lopenblaso"
-DLAPACK_LIBRARIES="-lopenblaso"
+# Customized Fedora versioning
+if [[ ! -f cmake/xtb_version.fh ]]; then
+ echo config file does not exist!
+fi
date=$(date)
-# Create customized Fedora versioning
-cat > %{_vpath_builddir}/xtb_version.fh <<EOF
+cat > cmake/xtb_version.fh <<EOF
character(len=*),parameter :: version = "%{version}-%{release}%{dist}"
character(len=*),parameter :: date = "$date"
character(len=*),parameter :: author = "Fedora project"
EOF
-%meson_build
+%cmake_build
%install
-%meson_install
+%cmake_install
# Remove static library
rm %{buildroot}%{_libdir}/libxtb.a
@@ -71,8 +82,13 @@ cat > %{buildroot}%{_sysconfdir}/profile.d/xtb.csh <<EOF
setenv XTBPATH %{_datadir}/xtb
EOF
+# Generate man pages
+mkdir -p %{buildroot}%{_mandir}/man{1,7}
+asciidoctor -b manpage man/xtb.1.adoc -o %{buildroot}%{_mandir}/man1/xtb.1
+asciidoctor -b manpage man/xcontrol.7.adoc -o %{buildroot}%{_mandir}/man7/xcontrol.7
+
%check
-%meson_test
+%ctest
%files
# LGPLv3+ license is stated at bottom of README.md
@@ -91,10 +107,11 @@ EOF
%files devel
%{_includedir}/xtb.h
%{_libdir}/libxtb.so
-%{_libdir}/pkgconfig/xtb.pc
+%{_datadir}/cmake/xtb/
%changelog
* Wed Aug 05 2020 Susi Lehtola <jussilehtola(a)fedoraproject.org> - 6.3.2-1
+- Switch to CMake build system.
- Update to 6.3.2.
* Sat Aug 01 2020 Fedora Release Engineering <releng(a)fedoraproject.org> - 6.3.1-7
commit 81babbdef6052fde9b70ebe8a24c08cea96c3036
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 14:35:04 2020 +0200
Update patch
diff --git a/xtb-6.3.1-fedoraver.patch b/xtb-6.3.2-fedoraver.patch
similarity index 74%
rename from xtb-6.3.1-fedoraver.patch
rename to xtb-6.3.2-fedoraver.patch
index c0f4deb..fd7021f 100644
--- a/xtb-6.3.1-fedoraver.patch
+++ b/xtb-6.3.2-fedoraver.patch
@@ -1,6 +1,6 @@
-diff -up xtb-6.3.1/meson.build.fedoraver xtb-6.3.1/meson.build
---- xtb-6.3.1/meson.build.fedoraver 2020-06-10 14:15:59.000000000 +0300
-+++ xtb-6.3.1/meson.build 2020-06-17 16:35:42.676077058 +0300
+diff -up xtb-6.3.2/meson.build.fedoraver xtb-6.3.2/meson.build
+--- xtb-6.3.2/meson.build.fedoraver 2020-07-02 18:41:41.000000000 +0200
++++ xtb-6.3.2/meson.build 2020-08-05 14:34:12.917561183 +0200
@@ -49,9 +49,6 @@ config = configuration_data({
'description': 'Semiempirical Extended Tight-Binding Program
Package',
'version': meson.project_version(),
@@ -11,9 +11,9 @@ diff -up xtb-6.3.1/meson.build.fedoraver xtb-6.3.1/meson.build
'prefix': get_option('prefix'),
'mandir': get_option('mandir'),
'bindir': get_option('bindir'),
-diff -up xtb-6.3.1/src/type/environment.f90.fedoraver xtb-6.3.1/src/type/environment.f90
---- xtb-6.3.1/src/type/environment.f90.fedoraver 2020-06-10 14:15:59.000000000 +0300
-+++ xtb-6.3.1/src/type/environment.f90 2020-06-17 16:42:47.927626899 +0300
+diff -up xtb-6.3.2/src/type/environment.f90.fedoraver xtb-6.3.2/src/type/environment.f90
+--- xtb-6.3.2/src/type/environment.f90.fedoraver 2020-07-02 18:41:41.000000000 +0200
++++ xtb-6.3.2/src/type/environment.f90 2020-08-05 14:34:12.921561017 +0200
@@ -134,9 +134,25 @@ subroutine initEnvironment(self, strict)
allocate(self%log(initialSize))
@@ -38,5 +38,5 @@ diff -up xtb-6.3.1/src/type/environment.f90.fedoraver
xtb-6.3.1/src/type/environ
+ call exit(1)
+ end if
call rdvar('XTBHOME', self%xtbhome, err)
+ if (.not.allocated(self%xtbhome)) self%xtbhome = ''
if (err /= 0 .or. len(self%xtbhome) <= 0) then
- self%xtbhome = self%home
diff --git a/xtb.spec b/xtb.spec
index bdf70fa..32807d6 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -9,7 +9,7 @@ URL:
https://github.com/grimme-lab/xtb/
Source0:
https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{version}.tar.gz
# Fedora versioning
-Patch0: xtb-6.3.1-fedoraver.patch
+Patch0: xtb-6.3.2-fedoraver.patch
# Use LAPACK for matmul;
https://github.com/grimme-lab/xtb/pull/266
Patch2: xtb-6.3.1-lapack.patch
commit a6cac0ef09da1a58736da2cda665a78654fa3276
Author: Susi Lehtola <jussilehtola(a)fedoraproject.org>
Date: Wed Aug 5 14:04:56 2020 +0200
Update to 6.3.2.
diff --git a/.gitignore b/.gitignore
index 4e97313..f312fa3 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1 +1,2 @@
/xtb-6.3.1.tar.gz
+/xtb-6.3.2.tar.gz
diff --git a/sources b/sources
index cddbc87..d681d19 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-SHA512 (xtb-6.3.1.tar.gz) =
319b7a539fd095a337e6ea372155981034fda137b0fbc31a983d4581d187d7a2e0dc5c060a7cea83659c34dc21c0fd627922b7da5feb9f87548166a70d20aebb
+SHA512 (xtb-6.3.2.tar.gz) =
08af51e40b8846c3551f34a062cf91d30226f629af0a338fceacb5af62b3fd2e573f82c1559fbbe2a1ea3b9fa671a9b9a16c2e7e3260d01d1e723f8a415dbaae
diff --git a/xtb-6.3.1-timeout.patch b/xtb-6.3.1-timeout.patch
deleted file mode 100644
index 2a1dce7..0000000
--- a/xtb-6.3.1-timeout.patch
+++ /dev/null
@@ -1,503 +0,0 @@
-From e060e89d6563f01719f8b63c28784d6a7aaa157f Mon Sep 17 00:00:00 2001
-From: Susi Lehtola <susi.lehtola(a)gmail.com>
-Date: Thu, 18 Jun 2020 12:10:46 +0300
-Subject: [PATCH 1/3] Increase default test timeout
-
-Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
----
- TESTSUITE/meson.build | 188 +++++++++++++++++++++---------------------
- 1 file changed, 95 insertions(+), 93 deletions(-)
-
-diff --git a/TESTSUITE/meson.build b/TESTSUITE/meson.build
-index 2aaf3d91..ec50367f 100644
---- a/TESTSUITE/meson.build
-+++ b/TESTSUITE/meson.build
-@@ -60,92 +60,94 @@ test('Info', xtb_exe, env: xtbenv, args: [
- files('../assets/inputs/xyz/taxol.xyz'),
- ])
-
--test('Singlepoint', xtb_exe, args: ['--coffee', '--strict',
'--norestart', '--namespace', 'test1'], env: xtbenv)
-+default_test_timeout = 2000
-+
-+test('Singlepoint', xtb_exe, args: ['--coffee', '--strict',
'--norestart', '--namespace', 'test1'], env: xtbenv, timeout:
default_test_timeout)
- if get_option('la_backend') != 'netlib'
-- test('Geometry opt.', xtb_exe, args: ['--coffee', '--opt',
'--strict', '--norestart', '--namespace', 'test2'], env:
xtbenv)
-+ test('Geometry opt.', xtb_exe, args: ['--coffee', '--opt',
'--strict', '--norestart', '--namespace', 'test2'], env:
xtbenv, timeout: default_test_timeout)
- endif
--test('IP/EA', xtb_exe, args: ['--coffee', '--gfn', '2',
'--vipea', '--strict', '--norestart', '--namespace',
'test3'], env: xtbenv)
--test('GFN0-xTB', xtb_exe, args: ['--coffee', '--gfn',
'0', '--strict', '--norestart', '--namespace',
'test4'], env: xtbenv)
--test('GFN1-xTB', xtb_exe, args: ['--coffee', '--gfn',
'1', '--strict', '--norestart', '--namespace',
'test5'], env: xtbenv)
--test('GFN2-xTB/GBSA', xtb_exe, args: ['--coffee', '--gfn',
'2', '--strict', '--gbsa', 'h2o', '--norestart',
'--namespace', 'test6'], env: xtbenv)
--test('GFN-FF', xtb_exe, args: ['--coffee', '--gfnff',
'--strict', '--norestart', '--namespace', 'test7'], env:
xtbenv)
-+test('IP/EA', xtb_exe, args: ['--coffee', '--gfn', '2',
'--vipea', '--strict', '--norestart', '--namespace',
'test3'], env: xtbenv, timeout: default_test_timeout)
-+test('GFN0-xTB', xtb_exe, args: ['--coffee', '--gfn',
'0', '--strict', '--norestart', '--namespace',
'test4'], env: xtbenv, timeout: default_test_timeout)
-+test('GFN1-xTB', xtb_exe, args: ['--coffee', '--gfn',
'1', '--strict', '--norestart', '--namespace',
'test5'], env: xtbenv, timeout: default_test_timeout)
-+test('GFN2-xTB/GBSA', xtb_exe, args: ['--coffee', '--gfn',
'2', '--strict', '--gbsa', 'h2o', '--norestart',
'--namespace', 'test6'], env: xtbenv, timeout: default_test_timeout)
-+test('GFN-FF', xtb_exe, args: ['--coffee', '--gfnff',
'--strict', '--norestart', '--namespace', 'test7'], env:
xtbenv, timeout: default_test_timeout)
-
- # more specific tests are implemented by the tester binary
--test('Molecule: axis', xtb_test, args: ['xtb_type_molecule',
'axis'], env: xtbenv)
--test('Molecule: MIC', xtb_test, args: ['xtb_type_molecule',
'mic'], env: xtbenv)
--test('Lattice points: PBC-3D', xtb_test, args: ['latticepoint',
'pbc3d'], env: xtbenv)
-+test('Molecule: axis', xtb_test, args: ['xtb_type_molecule',
'axis'], env: xtbenv, timeout: default_test_timeout)
-+test('Molecule: MIC', xtb_test, args: ['xtb_type_molecule',
'mic'], env: xtbenv, timeout: default_test_timeout)
-+test('Lattice points: PBC-3D', xtb_test, args: ['latticepoint',
'pbc3d'], env: xtbenv, timeout: default_test_timeout)
-
- if fc.get_id() == 'intel'
-- test('Wigner-Seitz Cell (0D)', xtb_test, args: ['xtb_type_wsc',
'0d'], env: xtbenv)
-+ test('Wigner-Seitz Cell (0D)', xtb_test, args: ['xtb_type_wsc',
'0d'], env: xtbenv, timeout: default_test_timeout)
- endif
--test('Wigner-Seitz Cell (3D)', xtb_test, args: ['xtb_type_wsc',
'3d'], env: xtbenv)
-+test('Wigner-Seitz Cell (3D)', xtb_test, args: ['xtb_type_wsc',
'3d'], env: xtbenv, timeout: default_test_timeout)
-
- if fc.get_id() == 'intel'
-- test('IO: atom list', xtb_test, args: ['xtb_type_atomlist',
'list'], env: xtbenv)
-+ test('IO: atom list', xtb_test, args: ['xtb_type_atomlist',
'list'], env: xtbenv, timeout: default_test_timeout)
- endif
-
--test('coord 3D', xtb_test, args: ['geometry_reader',
'coord_3d_a'], env: xtbenv)
--test('coord 3D', xtb_test, args: ['geometry_reader',
'coord_3d_b'], env: xtbenv)
--test('coord 2D', xtb_test, args: ['geometry_reader',
'coord_2d'], env: xtbenv)
--test('coord 1D', xtb_test, args: ['geometry_reader',
'coord_1d'], env: xtbenv)
--test('coord 0D', xtb_test, args: ['geometry_reader',
'coord_0d'], env: xtbenv)
--test('Xmol 0D', xtb_test, args: ['geometry_reader', 'xmol_0d'],
env: xtbenv)
--test('POSCAR', xtb_test, args: ['geometry_reader', 'poscar_3d'],
env: xtbenv)
--test('molfile', xtb_test, args: ['geometry_reader', 'molfile'],
env: xtbenv)
--test('molfile flat', xtb_test, args: ['geometry_reader',
'molfile_flat'], env: xtbenv)
--test('SDF', xtb_test, args: ['geometry_reader', 'sdfile'], env:
xtbenv)
--test('SDF flat', xtb_test, args: ['geometry_reader',
'sdfile_flat'], env: xtbenv)
--test('SDF no H', xtb_test, should_fail: true, args: ['geometry_reader',
'sdfile_noh'], env: xtbenv)
--test('PDB', xtb_test, args: ['geometry_reader', 'pdb'], env:
xtbenv)
--test('PDB no H', xtb_test, should_fail: true, args: ['geometry_reader',
'pdb_noh'], env: xtbenv)
--test('genFormat', xtb_test, args: ['geometry_reader', 'gen'],
env: xtbenv)
--
--test('PBC tools: convert',xtb_test, args: ['pbc_tools',
'convert'], env: xtbenv)
--test('PBC tools: cutoff', xtb_test, args: ['pbc_tools',
'cutoff'], env: xtbenv)
--
--test('Symmetry: Water', xtb_test, args: ['symmetry', 'water'],
env: xtbenv)
--test('Symmetry: Li8', xtb_test, args: ['symmetry', 'li8'], env:
xtbenv)
--test('Symmetry: PCl3', xtb_test, args: ['symmetry', 'pcl3'],
env: xtbenv)
--test('Symmetry: large', xtb_test, args: ['symmetry', 'c20'],
env: xtbenv)
--
--test('Thermo: axis', xtb_test, args: ['thermo', 'axis'], env:
xtbenv)
--test('Thermo: calculation', xtb_test, args: ['thermo', 'calc'],
env: xtbenv)
--test('Thermo: print', xtb_test, args: ['thermo', 'print'], env:
xtbenv)
--
--test('Repulsion: 0D', xtb_test, args: ['repulsion', 'cluster'],
env: xtbenv)
--test('Repulsion: 3D', xtb_test, args: ['repulsion', 'pbc3d'],
env: xtbenv)
--
--test('Coulomb: point (0D)', xtb_test, args: ['coulomb',
'point_0d'], env: xtbenv)
--test('Coulomb: point (3D)', xtb_test, args: ['coulomb',
'point_3d'], env: xtbenv)
--test('Coulomb: GFN1 (0D)', xtb_test, args: ['coulomb',
'gfn1_0d'], env: xtbenv)
--test('Coulomb: GFN1 (3D)', xtb_test, args: ['coulomb',
'gfn1_3d'], env: xtbenv)
--test('Coulomb: GFN2 (0D)', xtb_test, args: ['coulomb',
'gfn2_0d'], env: xtbenv)
--test('Coulomb: GFN2 (3D)', xtb_test, args: ['coulomb',
'gfn2_3d'], env: xtbenv)
--test('Coulomb: Gauss. (0D)', xtb_test, args: ['coulomb',
'gaussian_0d'], env: xtbenv)
--test('Coulomb: Gauss. (3D)', xtb_test, args: ['coulomb',
'gaussian_3d'], env: xtbenv)
--
--test('EEQ model: water', xtb_test,args: ['eeq_model', 'water'],
env: xtbenv)
--test('EEQ model: 3D Ewald', xtb_test,args: ['eeq_model',
'ewald'], env: xtbenv)
--test('EEQ model: GBSA', xtb_test,args: ['eeq_model', 'gbsa'],
env: xtbenv)
--test('EEQ model: GBSA (salt)', xtb_test,args: ['eeq_model',
'salt'], env: xtbenv)
--test('EEQ model: GBSA (H-bond)', xtb_test,args: ['eeq_model',
'hbond'], env: xtbenv)
--
--test('CN: latticepoints', xtb_test, args: ['ncoord',
'pbc3dlatp'], env: xtbenv)
--test('CN: neighbourlist', xtb_test, args: ['ncoord',
'pbc3dneighs'], env: xtbenv)
--test('DFT-D3: latticepoints', xtb_test, args: ['dftd3',
'pbc3dlatp'], env: xtbenv)
--test('DFT-D3: neighbourlist', xtb_test, args: ['dftd3',
'pbc3dneighs'], env: xtbenv)
--test('DFT-D3: threebody (LP)', xtb_test, args: ['dftd3',
'pbc3datmlatp'], env: xtbenv)
--test('DFT-D3: threebody (NL)', xtb_test, args: ['dftd3',
'pbc3datmneighs'], env: xtbenv)
--test('DFT-D4: latticepoints', xtb_test, args: ['dftd4',
'pbc3dlatp'], env: xtbenv)
--test('DFT-D4: neighbourlist', xtb_test, args: ['dftd4',
'pbc3dneighs'], env: xtbenv)
--test('DFT-D4: threebody (LP)', xtb_test, args: ['dftd4',
'pbc3datmlatp'], env: xtbenv)
--test('DFT-D4: threebody (NL)', xtb_test, args: ['dftd4',
'pbc3datmneighs'], env: xtbenv)
--
--test('GFN2-xTB: SCC', xtb_test, args: ['gfn2', 'scc'], env:
xtbenv)
--test('GFN2-xTB: API', xtb_test, args: ['gfn2', 'api'], env:
xtbenv)
--test('GFN2-xTB: API (GBSA)', xtb_test, args: ['gfn2', 'gbsa'],
env: xtbenv)
--test('GFN2-xTB: API (GBSA+salt)', xtb_test, args: ['gfn2',
'salt'], env: xtbenv)
--#test('GFN2-xTB: API (PCEM)', xtb_test, args: ['gfn2', 'pcem'],
env: xtbenv)
-+test('coord 3D', xtb_test, args: ['geometry_reader',
'coord_3d_a'], env: xtbenv, timeout: default_test_timeout)
-+test('coord 3D', xtb_test, args: ['geometry_reader',
'coord_3d_b'], env: xtbenv, timeout: default_test_timeout)
-+test('coord 2D', xtb_test, args: ['geometry_reader',
'coord_2d'], env: xtbenv, timeout: default_test_timeout)
-+test('coord 1D', xtb_test, args: ['geometry_reader',
'coord_1d'], env: xtbenv, timeout: default_test_timeout)
-+test('coord 0D', xtb_test, args: ['geometry_reader',
'coord_0d'], env: xtbenv, timeout: default_test_timeout)
-+test('Xmol 0D', xtb_test, args: ['geometry_reader', 'xmol_0d'],
env: xtbenv, timeout: default_test_timeout)
-+test('POSCAR', xtb_test, args: ['geometry_reader', 'poscar_3d'],
env: xtbenv, timeout: default_test_timeout)
-+test('molfile', xtb_test, args: ['geometry_reader', 'molfile'],
env: xtbenv, timeout: default_test_timeout)
-+test('molfile flat', xtb_test, args: ['geometry_reader',
'molfile_flat'], env: xtbenv, timeout: default_test_timeout)
-+test('SDF', xtb_test, args: ['geometry_reader', 'sdfile'], env:
xtbenv, timeout: default_test_timeout)
-+test('SDF flat', xtb_test, args: ['geometry_reader',
'sdfile_flat'], env: xtbenv, timeout: default_test_timeout)
-+test('SDF no H', xtb_test, should_fail: true, args: ['geometry_reader',
'sdfile_noh'], env: xtbenv, timeout: default_test_timeout)
-+test('PDB', xtb_test, args: ['geometry_reader', 'pdb'], env:
xtbenv, timeout: default_test_timeout)
-+test('PDB no H', xtb_test, should_fail: true, args: ['geometry_reader',
'pdb_noh'], env: xtbenv, timeout: default_test_timeout)
-+test('genFormat', xtb_test, args: ['geometry_reader', 'gen'],
env: xtbenv, timeout: default_test_timeout)
-+
-+test('PBC tools: convert',xtb_test, args: ['pbc_tools',
'convert'], env: xtbenv, timeout: default_test_timeout)
-+test('PBC tools: cutoff', xtb_test, args: ['pbc_tools',
'cutoff'], env: xtbenv, timeout: default_test_timeout)
-+
-+test('Symmetry: Water', xtb_test, args: ['symmetry', 'water'],
env: xtbenv, timeout: default_test_timeout)
-+test('Symmetry: Li8', xtb_test, args: ['symmetry', 'li8'], env:
xtbenv, timeout: default_test_timeout)
-+test('Symmetry: PCl3', xtb_test, args: ['symmetry', 'pcl3'],
env: xtbenv, timeout: default_test_timeout)
-+test('Symmetry: large', xtb_test, args: ['symmetry', 'c20'],
env: xtbenv, timeout: default_test_timeout)
-+
-+test('Thermo: axis', xtb_test, args: ['thermo', 'axis'], env:
xtbenv, timeout: default_test_timeout)
-+test('Thermo: calculation', xtb_test, args: ['thermo', 'calc'],
env: xtbenv, timeout: default_test_timeout)
-+test('Thermo: print', xtb_test, args: ['thermo', 'print'], env:
xtbenv, timeout: default_test_timeout)
-+
-+test('Repulsion: 0D', xtb_test, args: ['repulsion', 'cluster'],
env: xtbenv, timeout: default_test_timeout)
-+test('Repulsion: 3D', xtb_test, args: ['repulsion', 'pbc3d'],
env: xtbenv, timeout: default_test_timeout)
-+
-+test('Coulomb: point (0D)', xtb_test, args: ['coulomb',
'point_0d'], env: xtbenv, timeout: default_test_timeout)
-+test('Coulomb: point (3D)', xtb_test, args: ['coulomb',
'point_3d'], env: xtbenv, timeout: default_test_timeout)
-+test('Coulomb: GFN1 (0D)', xtb_test, args: ['coulomb',
'gfn1_0d'], env: xtbenv, timeout: default_test_timeout)
-+test('Coulomb: GFN1 (3D)', xtb_test, args: ['coulomb',
'gfn1_3d'], env: xtbenv, timeout: default_test_timeout)
-+test('Coulomb: GFN2 (0D)', xtb_test, args: ['coulomb',
'gfn2_0d'], env: xtbenv, timeout: default_test_timeout)
-+test('Coulomb: GFN2 (3D)', xtb_test, args: ['coulomb',
'gfn2_3d'], env: xtbenv, timeout: default_test_timeout)
-+test('Coulomb: Gauss. (0D)', xtb_test, args: ['coulomb',
'gaussian_0d'], env: xtbenv, timeout: default_test_timeout)
-+test('Coulomb: Gauss. (3D)', xtb_test, args: ['coulomb',
'gaussian_3d'], env: xtbenv, timeout: default_test_timeout)
-+
-+test('EEQ model: water', xtb_test,args: ['eeq_model', 'water'],
env: xtbenv, timeout: default_test_timeout)
-+test('EEQ model: 3D Ewald', xtb_test,args: ['eeq_model',
'ewald'], env: xtbenv, timeout: default_test_timeout)
-+test('EEQ model: GBSA', xtb_test,args: ['eeq_model', 'gbsa'],
env: xtbenv, timeout: default_test_timeout)
-+test('EEQ model: GBSA (salt)', xtb_test,args: ['eeq_model',
'salt'], env: xtbenv, timeout: default_test_timeout)
-+test('EEQ model: GBSA (H-bond)', xtb_test,args: ['eeq_model',
'hbond'], env: xtbenv, timeout: default_test_timeout)
-+
-+test('CN: latticepoints', xtb_test, args: ['ncoord',
'pbc3dlatp'], env: xtbenv, timeout: default_test_timeout)
-+test('CN: neighbourlist', xtb_test, args: ['ncoord',
'pbc3dneighs'], env: xtbenv, timeout: default_test_timeout)
-+test('DFT-D3: latticepoints', xtb_test, args: ['dftd3',
'pbc3dlatp'], env: xtbenv, timeout: default_test_timeout)
-+test('DFT-D3: neighbourlist', xtb_test, args: ['dftd3',
'pbc3dneighs'], env: xtbenv, timeout: default_test_timeout)
-+test('DFT-D3: threebody (LP)', xtb_test, args: ['dftd3',
'pbc3datmlatp'], env: xtbenv, timeout: default_test_timeout)
-+test('DFT-D3: threebody (NL)', xtb_test, args: ['dftd3',
'pbc3datmneighs'], env: xtbenv, timeout: default_test_timeout)
-+test('DFT-D4: latticepoints', xtb_test, args: ['dftd4',
'pbc3dlatp'], env: xtbenv, timeout: default_test_timeout)
-+test('DFT-D4: neighbourlist', xtb_test, args: ['dftd4',
'pbc3dneighs'], env: xtbenv, timeout: default_test_timeout)
-+test('DFT-D4: threebody (LP)', xtb_test, args: ['dftd4',
'pbc3datmlatp'], env: xtbenv, timeout: default_test_timeout)
-+test('DFT-D4: threebody (NL)', xtb_test, args: ['dftd4',
'pbc3datmneighs'], env: xtbenv, timeout: default_test_timeout)
-+
-+test('GFN2-xTB: SCC', xtb_test, args: ['gfn2', 'scc'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN2-xTB: API', xtb_test, args: ['gfn2', 'api'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN2-xTB: API (GBSA)', xtb_test, args: ['gfn2', 'gbsa'],
env: xtbenv, timeout: default_test_timeout)
-+test('GFN2-xTB: API (GBSA+salt)', xtb_test, args: ['gfn2',
'salt'], env: xtbenv, timeout: default_test_timeout)
-+#test('GFN2-xTB: API (PCEM)', xtb_test, args: ['gfn2', 'pcem'],
env: xtbenv, timeout: default_test_timeout)
- if cc.get_id() == 'intel'
- test(
- 'GFN2-xTB: C',
-@@ -154,24 +156,24 @@ if cc.get_id() == 'intel'
- sources: files('c_api_example.c'),
- dependencies: xtb_dep_static
- ),
-- env: xtbenv,
-+ env: xtbenv, timeout: default_test_timeout,
- )
- endif
-
--test('GFN1-xTB: SCC', xtb_test, args: ['gfn1', 'scc'], env:
xtbenv)
--test('GFN1-xTB: API', xtb_test, args: ['gfn1', 'api'], env:
xtbenv)
--test('GFN1-xTB: XB', xtb_test, args: ['gfn1', 'xb'], env:
xtbenv)
--test('GFN1-xTB: PBC', xtb_test, args: ['gfn1', 'pbc3d'], env:
xtbenv)
--test('GFN1-xTB: API (GBSA)', xtb_test, args: ['gfn1', 'gbsa'],
env: xtbenv)
--test('GFN1-xTB: API (PCEM)', xtb_test, args: ['gfn1', 'pcem'],
env: xtbenv)
--
--test('GFN0-xTB: SP', xtb_test, args: ['gfn0', 'sp'], env:
xtbenv)
--test('GFN0-xTB: API', xtb_test, args: ['gfn0', 'api'], env:
xtbenv)
--test('GFN0-xTB: SRB', xtb_test, args: ['gfn0', 'srb'], env:
xtbenv)
--test('GFN0-xTB: SP (PBC)', xtb_test, args: ['peeq', 'sp'], env:
xtbenv)
--test('GFN0-xTB: API (PBC)', xtb_test, args: ['peeq', 'api'],
env: xtbenv)
--test('GFN0-xTB: SRB (PBC)', xtb_test, args: ['peeq', 'srb'],
env: xtbenv)
--
--test('GFN-FF: SP', xtb_test, args: ['gfnff', 'sp'], env:
xtbenv)
--test('GFN-FF: SP (HB)', xtb_test, args: ['gfnff', 'hb'], env:
xtbenv)
--test('GFN-FF: GBSA', xtb_test, args: ['gfnff', 'gbsa'], env:
xtbenv)
-+test('GFN1-xTB: SCC', xtb_test, args: ['gfn1', 'scc'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN1-xTB: API', xtb_test, args: ['gfn1', 'api'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN1-xTB: XB', xtb_test, args: ['gfn1', 'xb'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN1-xTB: PBC', xtb_test, args: ['gfn1', 'pbc3d'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN1-xTB: API (GBSA)', xtb_test, args: ['gfn1', 'gbsa'],
env: xtbenv, timeout: default_test_timeout)
-+test('GFN1-xTB: API (PCEM)', xtb_test, args: ['gfn1', 'pcem'],
env: xtbenv, timeout: default_test_timeout)
-+
-+test('GFN0-xTB: SP', xtb_test, args: ['gfn0', 'sp'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN0-xTB: API', xtb_test, args: ['gfn0', 'api'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN0-xTB: SRB', xtb_test, args: ['gfn0', 'srb'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN0-xTB: SP (PBC)', xtb_test, args: ['peeq', 'sp'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN0-xTB: API (PBC)', xtb_test, args: ['peeq', 'api'],
env: xtbenv, timeout: default_test_timeout)
-+test('GFN0-xTB: SRB (PBC)', xtb_test, args: ['peeq', 'srb'],
env: xtbenv, timeout: default_test_timeout)
-+
-+test('GFN-FF: SP', xtb_test, args: ['gfnff', 'sp'], env: xtbenv,
timeout: default_test_timeout)
-+test('GFN-FF: SP (HB)', xtb_test, args: ['gfnff', 'hb'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN-FF: GBSA', xtb_test, args: ['gfnff', 'gbsa'], env:
xtbenv, timeout: default_test_timeout)
-
-From 122d32fbdcf746908de0d3e936594e27b1db339f Mon Sep 17 00:00:00 2001
-From: Susi Lehtola <susi.lehtola(a)gmail.com>
-Date: Thu, 18 Jun 2020 13:00:57 +0300
-Subject: [PATCH 2/3] Make default test timeout a meson option
-
-Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
----
- TESTSUITE/meson.build | 2 +-
- meson_options.txt | 2 ++
- 2 files changed, 3 insertions(+), 1 deletion(-)
-
-diff --git a/TESTSUITE/meson.build b/TESTSUITE/meson.build
-index ec50367f..011f32cc 100644
---- a/TESTSUITE/meson.build
-+++ b/TESTSUITE/meson.build
-@@ -60,7 +60,7 @@ test('Info', xtb_exe, env: xtbenv, args: [
- files('../assets/inputs/xyz/taxol.xyz'),
- ])
-
--default_test_timeout = 2000
-+default_test_timeout = get_option('default_test_timeout')
-
- test('Singlepoint', xtb_exe, args: ['--coffee', '--strict',
'--norestart', '--namespace', 'test1'], env: xtbenv, timeout:
default_test_timeout)
- if get_option('la_backend') != 'netlib'
-diff --git a/meson_options.txt b/meson_options.txt
-index dc6bcab4..1e0958a2 100644
---- a/meson_options.txt
-+++ b/meson_options.txt
-@@ -26,3 +26,5 @@ option('install_modules', type: 'boolean', value:
false,
- description: 'Install Fortran module files to include directory.')
- option('build_name', type: 'string', value: 'unknown',
- description: 'Name of the build, will be overwritten automatically by
git')
-+option('default_test_timeout', type: 'integer', min: 1, value: 30,
-+ description: 'test timeout in seconds')
-
-From cb78e8967a70f7fbed69659533a03bc8bb39113c Mon Sep 17 00:00:00 2001
-From: Susi Lehtola <susi.lehtola(a)gmail.com>
-Date: Thu, 18 Jun 2020 13:10:16 +0300
-Subject: [PATCH 3/3] Rename test timeout variable.
-
-Signed-off-by: Susi Lehtola <susi.lehtola(a)gmail.com>
----
- TESTSUITE/meson.build | 188 +++++++++++++++++++++---------------------
- meson_options.txt | 2 +-
- 2 files changed, 95 insertions(+), 95 deletions(-)
-
-diff --git a/TESTSUITE/meson.build b/TESTSUITE/meson.build
-index 011f32cc..7c354340 100644
---- a/TESTSUITE/meson.build
-+++ b/TESTSUITE/meson.build
-@@ -60,94 +60,94 @@ test('Info', xtb_exe, env: xtbenv, args: [
- files('../assets/inputs/xyz/taxol.xyz'),
- ])
-
--default_test_timeout = get_option('default_test_timeout')
-+test_timeout = get_option('test_timeout')
-
--test('Singlepoint', xtb_exe, args: ['--coffee', '--strict',
'--norestart', '--namespace', 'test1'], env: xtbenv, timeout:
default_test_timeout)
-+test('Singlepoint', xtb_exe, args: ['--coffee', '--strict',
'--norestart', '--namespace', 'test1'], env: xtbenv, timeout:
test_timeout)
- if get_option('la_backend') != 'netlib'
-- test('Geometry opt.', xtb_exe, args: ['--coffee', '--opt',
'--strict', '--norestart', '--namespace', 'test2'], env:
xtbenv, timeout: default_test_timeout)
-+ test('Geometry opt.', xtb_exe, args: ['--coffee', '--opt',
'--strict', '--norestart', '--namespace', 'test2'], env:
xtbenv, timeout: test_timeout)
- endif
--test('IP/EA', xtb_exe, args: ['--coffee', '--gfn', '2',
'--vipea', '--strict', '--norestart', '--namespace',
'test3'], env: xtbenv, timeout: default_test_timeout)
--test('GFN0-xTB', xtb_exe, args: ['--coffee', '--gfn',
'0', '--strict', '--norestart', '--namespace',
'test4'], env: xtbenv, timeout: default_test_timeout)
--test('GFN1-xTB', xtb_exe, args: ['--coffee', '--gfn',
'1', '--strict', '--norestart', '--namespace',
'test5'], env: xtbenv, timeout: default_test_timeout)
--test('GFN2-xTB/GBSA', xtb_exe, args: ['--coffee', '--gfn',
'2', '--strict', '--gbsa', 'h2o', '--norestart',
'--namespace', 'test6'], env: xtbenv, timeout: default_test_timeout)
--test('GFN-FF', xtb_exe, args: ['--coffee', '--gfnff',
'--strict', '--norestart', '--namespace', 'test7'], env:
xtbenv, timeout: default_test_timeout)
-+test('IP/EA', xtb_exe, args: ['--coffee', '--gfn', '2',
'--vipea', '--strict', '--norestart', '--namespace',
'test3'], env: xtbenv, timeout: test_timeout)
-+test('GFN0-xTB', xtb_exe, args: ['--coffee', '--gfn',
'0', '--strict', '--norestart', '--namespace',
'test4'], env: xtbenv, timeout: test_timeout)
-+test('GFN1-xTB', xtb_exe, args: ['--coffee', '--gfn',
'1', '--strict', '--norestart', '--namespace',
'test5'], env: xtbenv, timeout: test_timeout)
-+test('GFN2-xTB/GBSA', xtb_exe, args: ['--coffee', '--gfn',
'2', '--strict', '--gbsa', 'h2o', '--norestart',
'--namespace', 'test6'], env: xtbenv, timeout: test_timeout)
-+test('GFN-FF', xtb_exe, args: ['--coffee', '--gfnff',
'--strict', '--norestart', '--namespace', 'test7'], env:
xtbenv, timeout: test_timeout)
-
- # more specific tests are implemented by the tester binary
--test('Molecule: axis', xtb_test, args: ['xtb_type_molecule',
'axis'], env: xtbenv, timeout: default_test_timeout)
--test('Molecule: MIC', xtb_test, args: ['xtb_type_molecule',
'mic'], env: xtbenv, timeout: default_test_timeout)
--test('Lattice points: PBC-3D', xtb_test, args: ['latticepoint',
'pbc3d'], env: xtbenv, timeout: default_test_timeout)
-+test('Molecule: axis', xtb_test, args: ['xtb_type_molecule',
'axis'], env: xtbenv, timeout: test_timeout)
-+test('Molecule: MIC', xtb_test, args: ['xtb_type_molecule',
'mic'], env: xtbenv, timeout: test_timeout)
-+test('Lattice points: PBC-3D', xtb_test, args: ['latticepoint',
'pbc3d'], env: xtbenv, timeout: test_timeout)
-
- if fc.get_id() == 'intel'
-- test('Wigner-Seitz Cell (0D)', xtb_test, args: ['xtb_type_wsc',
'0d'], env: xtbenv, timeout: default_test_timeout)
-+ test('Wigner-Seitz Cell (0D)', xtb_test, args: ['xtb_type_wsc',
'0d'], env: xtbenv, timeout: test_timeout)
- endif
--test('Wigner-Seitz Cell (3D)', xtb_test, args: ['xtb_type_wsc',
'3d'], env: xtbenv, timeout: default_test_timeout)
-+test('Wigner-Seitz Cell (3D)', xtb_test, args: ['xtb_type_wsc',
'3d'], env: xtbenv, timeout: test_timeout)
-
- if fc.get_id() == 'intel'
-- test('IO: atom list', xtb_test, args: ['xtb_type_atomlist',
'list'], env: xtbenv, timeout: default_test_timeout)
-+ test('IO: atom list', xtb_test, args: ['xtb_type_atomlist',
'list'], env: xtbenv, timeout: test_timeout)
- endif
-
--test('coord 3D', xtb_test, args: ['geometry_reader',
'coord_3d_a'], env: xtbenv, timeout: default_test_timeout)
--test('coord 3D', xtb_test, args: ['geometry_reader',
'coord_3d_b'], env: xtbenv, timeout: default_test_timeout)
--test('coord 2D', xtb_test, args: ['geometry_reader',
'coord_2d'], env: xtbenv, timeout: default_test_timeout)
--test('coord 1D', xtb_test, args: ['geometry_reader',
'coord_1d'], env: xtbenv, timeout: default_test_timeout)
--test('coord 0D', xtb_test, args: ['geometry_reader',
'coord_0d'], env: xtbenv, timeout: default_test_timeout)
--test('Xmol 0D', xtb_test, args: ['geometry_reader', 'xmol_0d'],
env: xtbenv, timeout: default_test_timeout)
--test('POSCAR', xtb_test, args: ['geometry_reader', 'poscar_3d'],
env: xtbenv, timeout: default_test_timeout)
--test('molfile', xtb_test, args: ['geometry_reader', 'molfile'],
env: xtbenv, timeout: default_test_timeout)
--test('molfile flat', xtb_test, args: ['geometry_reader',
'molfile_flat'], env: xtbenv, timeout: default_test_timeout)
--test('SDF', xtb_test, args: ['geometry_reader', 'sdfile'], env:
xtbenv, timeout: default_test_timeout)
--test('SDF flat', xtb_test, args: ['geometry_reader',
'sdfile_flat'], env: xtbenv, timeout: default_test_timeout)
--test('SDF no H', xtb_test, should_fail: true, args: ['geometry_reader',
'sdfile_noh'], env: xtbenv, timeout: default_test_timeout)
--test('PDB', xtb_test, args: ['geometry_reader', 'pdb'], env:
xtbenv, timeout: default_test_timeout)
--test('PDB no H', xtb_test, should_fail: true, args: ['geometry_reader',
'pdb_noh'], env: xtbenv, timeout: default_test_timeout)
--test('genFormat', xtb_test, args: ['geometry_reader', 'gen'],
env: xtbenv, timeout: default_test_timeout)
--
--test('PBC tools: convert',xtb_test, args: ['pbc_tools',
'convert'], env: xtbenv, timeout: default_test_timeout)
--test('PBC tools: cutoff', xtb_test, args: ['pbc_tools',
'cutoff'], env: xtbenv, timeout: default_test_timeout)
--
--test('Symmetry: Water', xtb_test, args: ['symmetry', 'water'],
env: xtbenv, timeout: default_test_timeout)
--test('Symmetry: Li8', xtb_test, args: ['symmetry', 'li8'], env:
xtbenv, timeout: default_test_timeout)
--test('Symmetry: PCl3', xtb_test, args: ['symmetry', 'pcl3'],
env: xtbenv, timeout: default_test_timeout)
--test('Symmetry: large', xtb_test, args: ['symmetry', 'c20'],
env: xtbenv, timeout: default_test_timeout)
--
--test('Thermo: axis', xtb_test, args: ['thermo', 'axis'], env:
xtbenv, timeout: default_test_timeout)
--test('Thermo: calculation', xtb_test, args: ['thermo', 'calc'],
env: xtbenv, timeout: default_test_timeout)
--test('Thermo: print', xtb_test, args: ['thermo', 'print'], env:
xtbenv, timeout: default_test_timeout)
--
--test('Repulsion: 0D', xtb_test, args: ['repulsion', 'cluster'],
env: xtbenv, timeout: default_test_timeout)
--test('Repulsion: 3D', xtb_test, args: ['repulsion', 'pbc3d'],
env: xtbenv, timeout: default_test_timeout)
--
--test('Coulomb: point (0D)', xtb_test, args: ['coulomb',
'point_0d'], env: xtbenv, timeout: default_test_timeout)
--test('Coulomb: point (3D)', xtb_test, args: ['coulomb',
'point_3d'], env: xtbenv, timeout: default_test_timeout)
--test('Coulomb: GFN1 (0D)', xtb_test, args: ['coulomb',
'gfn1_0d'], env: xtbenv, timeout: default_test_timeout)
--test('Coulomb: GFN1 (3D)', xtb_test, args: ['coulomb',
'gfn1_3d'], env: xtbenv, timeout: default_test_timeout)
--test('Coulomb: GFN2 (0D)', xtb_test, args: ['coulomb',
'gfn2_0d'], env: xtbenv, timeout: default_test_timeout)
--test('Coulomb: GFN2 (3D)', xtb_test, args: ['coulomb',
'gfn2_3d'], env: xtbenv, timeout: default_test_timeout)
--test('Coulomb: Gauss. (0D)', xtb_test, args: ['coulomb',
'gaussian_0d'], env: xtbenv, timeout: default_test_timeout)
--test('Coulomb: Gauss. (3D)', xtb_test, args: ['coulomb',
'gaussian_3d'], env: xtbenv, timeout: default_test_timeout)
--
--test('EEQ model: water', xtb_test,args: ['eeq_model', 'water'],
env: xtbenv, timeout: default_test_timeout)
--test('EEQ model: 3D Ewald', xtb_test,args: ['eeq_model',
'ewald'], env: xtbenv, timeout: default_test_timeout)
--test('EEQ model: GBSA', xtb_test,args: ['eeq_model', 'gbsa'],
env: xtbenv, timeout: default_test_timeout)
--test('EEQ model: GBSA (salt)', xtb_test,args: ['eeq_model',
'salt'], env: xtbenv, timeout: default_test_timeout)
--test('EEQ model: GBSA (H-bond)', xtb_test,args: ['eeq_model',
'hbond'], env: xtbenv, timeout: default_test_timeout)
--
--test('CN: latticepoints', xtb_test, args: ['ncoord',
'pbc3dlatp'], env: xtbenv, timeout: default_test_timeout)
--test('CN: neighbourlist', xtb_test, args: ['ncoord',
'pbc3dneighs'], env: xtbenv, timeout: default_test_timeout)
--test('DFT-D3: latticepoints', xtb_test, args: ['dftd3',
'pbc3dlatp'], env: xtbenv, timeout: default_test_timeout)
--test('DFT-D3: neighbourlist', xtb_test, args: ['dftd3',
'pbc3dneighs'], env: xtbenv, timeout: default_test_timeout)
--test('DFT-D3: threebody (LP)', xtb_test, args: ['dftd3',
'pbc3datmlatp'], env: xtbenv, timeout: default_test_timeout)
--test('DFT-D3: threebody (NL)', xtb_test, args: ['dftd3',
'pbc3datmneighs'], env: xtbenv, timeout: default_test_timeout)
--test('DFT-D4: latticepoints', xtb_test, args: ['dftd4',
'pbc3dlatp'], env: xtbenv, timeout: default_test_timeout)
--test('DFT-D4: neighbourlist', xtb_test, args: ['dftd4',
'pbc3dneighs'], env: xtbenv, timeout: default_test_timeout)
--test('DFT-D4: threebody (LP)', xtb_test, args: ['dftd4',
'pbc3datmlatp'], env: xtbenv, timeout: default_test_timeout)
--test('DFT-D4: threebody (NL)', xtb_test, args: ['dftd4',
'pbc3datmneighs'], env: xtbenv, timeout: default_test_timeout)
--
--test('GFN2-xTB: SCC', xtb_test, args: ['gfn2', 'scc'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN2-xTB: API', xtb_test, args: ['gfn2', 'api'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN2-xTB: API (GBSA)', xtb_test, args: ['gfn2', 'gbsa'],
env: xtbenv, timeout: default_test_timeout)
--test('GFN2-xTB: API (GBSA+salt)', xtb_test, args: ['gfn2',
'salt'], env: xtbenv, timeout: default_test_timeout)
--#test('GFN2-xTB: API (PCEM)', xtb_test, args: ['gfn2', 'pcem'],
env: xtbenv, timeout: default_test_timeout)
-+test('coord 3D', xtb_test, args: ['geometry_reader',
'coord_3d_a'], env: xtbenv, timeout: test_timeout)
-+test('coord 3D', xtb_test, args: ['geometry_reader',
'coord_3d_b'], env: xtbenv, timeout: test_timeout)
-+test('coord 2D', xtb_test, args: ['geometry_reader',
'coord_2d'], env: xtbenv, timeout: test_timeout)
-+test('coord 1D', xtb_test, args: ['geometry_reader',
'coord_1d'], env: xtbenv, timeout: test_timeout)
-+test('coord 0D', xtb_test, args: ['geometry_reader',
'coord_0d'], env: xtbenv, timeout: test_timeout)
-+test('Xmol 0D', xtb_test, args: ['geometry_reader', 'xmol_0d'],
env: xtbenv, timeout: test_timeout)
-+test('POSCAR', xtb_test, args: ['geometry_reader', 'poscar_3d'],
env: xtbenv, timeout: test_timeout)
-+test('molfile', xtb_test, args: ['geometry_reader', 'molfile'],
env: xtbenv, timeout: test_timeout)
-+test('molfile flat', xtb_test, args: ['geometry_reader',
'molfile_flat'], env: xtbenv, timeout: test_timeout)
-+test('SDF', xtb_test, args: ['geometry_reader', 'sdfile'], env:
xtbenv, timeout: test_timeout)
-+test('SDF flat', xtb_test, args: ['geometry_reader',
'sdfile_flat'], env: xtbenv, timeout: test_timeout)
-+test('SDF no H', xtb_test, should_fail: true, args: ['geometry_reader',
'sdfile_noh'], env: xtbenv, timeout: test_timeout)
-+test('PDB', xtb_test, args: ['geometry_reader', 'pdb'], env:
xtbenv, timeout: test_timeout)
-+test('PDB no H', xtb_test, should_fail: true, args: ['geometry_reader',
'pdb_noh'], env: xtbenv, timeout: test_timeout)
-+test('genFormat', xtb_test, args: ['geometry_reader', 'gen'],
env: xtbenv, timeout: test_timeout)
-+
-+test('PBC tools: convert',xtb_test, args: ['pbc_tools',
'convert'], env: xtbenv, timeout: test_timeout)
-+test('PBC tools: cutoff', xtb_test, args: ['pbc_tools',
'cutoff'], env: xtbenv, timeout: test_timeout)
-+
-+test('Symmetry: Water', xtb_test, args: ['symmetry', 'water'],
env: xtbenv, timeout: test_timeout)
-+test('Symmetry: Li8', xtb_test, args: ['symmetry', 'li8'], env:
xtbenv, timeout: test_timeout)
-+test('Symmetry: PCl3', xtb_test, args: ['symmetry', 'pcl3'],
env: xtbenv, timeout: test_timeout)
-+test('Symmetry: large', xtb_test, args: ['symmetry', 'c20'],
env: xtbenv, timeout: test_timeout)
-+
-+test('Thermo: axis', xtb_test, args: ['thermo', 'axis'], env:
xtbenv, timeout: test_timeout)
-+test('Thermo: calculation', xtb_test, args: ['thermo', 'calc'],
env: xtbenv, timeout: test_timeout)
-+test('Thermo: print', xtb_test, args: ['thermo', 'print'], env:
xtbenv, timeout: test_timeout)
-+
-+test('Repulsion: 0D', xtb_test, args: ['repulsion', 'cluster'],
env: xtbenv, timeout: test_timeout)
-+test('Repulsion: 3D', xtb_test, args: ['repulsion', 'pbc3d'],
env: xtbenv, timeout: test_timeout)
-+
-+test('Coulomb: point (0D)', xtb_test, args: ['coulomb',
'point_0d'], env: xtbenv, timeout: test_timeout)
-+test('Coulomb: point (3D)', xtb_test, args: ['coulomb',
'point_3d'], env: xtbenv, timeout: test_timeout)
-+test('Coulomb: GFN1 (0D)', xtb_test, args: ['coulomb',
'gfn1_0d'], env: xtbenv, timeout: test_timeout)
-+test('Coulomb: GFN1 (3D)', xtb_test, args: ['coulomb',
'gfn1_3d'], env: xtbenv, timeout: test_timeout)
-+test('Coulomb: GFN2 (0D)', xtb_test, args: ['coulomb',
'gfn2_0d'], env: xtbenv, timeout: test_timeout)
-+test('Coulomb: GFN2 (3D)', xtb_test, args: ['coulomb',
'gfn2_3d'], env: xtbenv, timeout: test_timeout)
-+test('Coulomb: Gauss. (0D)', xtb_test, args: ['coulomb',
'gaussian_0d'], env: xtbenv, timeout: test_timeout)
-+test('Coulomb: Gauss. (3D)', xtb_test, args: ['coulomb',
'gaussian_3d'], env: xtbenv, timeout: test_timeout)
-+
-+test('EEQ model: water', xtb_test,args: ['eeq_model', 'water'],
env: xtbenv, timeout: test_timeout)
-+test('EEQ model: 3D Ewald', xtb_test,args: ['eeq_model',
'ewald'], env: xtbenv, timeout: test_timeout)
-+test('EEQ model: GBSA', xtb_test,args: ['eeq_model', 'gbsa'],
env: xtbenv, timeout: test_timeout)
-+test('EEQ model: GBSA (salt)', xtb_test,args: ['eeq_model',
'salt'], env: xtbenv, timeout: test_timeout)
-+test('EEQ model: GBSA (H-bond)', xtb_test,args: ['eeq_model',
'hbond'], env: xtbenv, timeout: test_timeout)
-+
-+test('CN: latticepoints', xtb_test, args: ['ncoord',
'pbc3dlatp'], env: xtbenv, timeout: test_timeout)
-+test('CN: neighbourlist', xtb_test, args: ['ncoord',
'pbc3dneighs'], env: xtbenv, timeout: test_timeout)
-+test('DFT-D3: latticepoints', xtb_test, args: ['dftd3',
'pbc3dlatp'], env: xtbenv, timeout: test_timeout)
-+test('DFT-D3: neighbourlist', xtb_test, args: ['dftd3',
'pbc3dneighs'], env: xtbenv, timeout: test_timeout)
-+test('DFT-D3: threebody (LP)', xtb_test, args: ['dftd3',
'pbc3datmlatp'], env: xtbenv, timeout: test_timeout)
-+test('DFT-D3: threebody (NL)', xtb_test, args: ['dftd3',
'pbc3datmneighs'], env: xtbenv, timeout: test_timeout)
-+test('DFT-D4: latticepoints', xtb_test, args: ['dftd4',
'pbc3dlatp'], env: xtbenv, timeout: test_timeout)
-+test('DFT-D4: neighbourlist', xtb_test, args: ['dftd4',
'pbc3dneighs'], env: xtbenv, timeout: test_timeout)
-+test('DFT-D4: threebody (LP)', xtb_test, args: ['dftd4',
'pbc3datmlatp'], env: xtbenv, timeout: test_timeout)
-+test('DFT-D4: threebody (NL)', xtb_test, args: ['dftd4',
'pbc3datmneighs'], env: xtbenv, timeout: test_timeout)
-+
-+test('GFN2-xTB: SCC', xtb_test, args: ['gfn2', 'scc'], env:
xtbenv, timeout: test_timeout)
-+test('GFN2-xTB: API', xtb_test, args: ['gfn2', 'api'], env:
xtbenv, timeout: test_timeout)
-+test('GFN2-xTB: API (GBSA)', xtb_test, args: ['gfn2', 'gbsa'],
env: xtbenv, timeout: test_timeout)
-+test('GFN2-xTB: API (GBSA+salt)', xtb_test, args: ['gfn2',
'salt'], env: xtbenv, timeout: test_timeout)
-+#test('GFN2-xTB: API (PCEM)', xtb_test, args: ['gfn2', 'pcem'],
env: xtbenv, timeout: test_timeout)
- if cc.get_id() == 'intel'
- test(
- 'GFN2-xTB: C',
-@@ -156,24 +156,24 @@ if cc.get_id() == 'intel'
- sources: files('c_api_example.c'),
- dependencies: xtb_dep_static
- ),
-- env: xtbenv, timeout: default_test_timeout,
-+ env: xtbenv, timeout: test_timeout,
- )
- endif
-
--test('GFN1-xTB: SCC', xtb_test, args: ['gfn1', 'scc'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN1-xTB: API', xtb_test, args: ['gfn1', 'api'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN1-xTB: XB', xtb_test, args: ['gfn1', 'xb'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN1-xTB: PBC', xtb_test, args: ['gfn1', 'pbc3d'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN1-xTB: API (GBSA)', xtb_test, args: ['gfn1', 'gbsa'],
env: xtbenv, timeout: default_test_timeout)
--test('GFN1-xTB: API (PCEM)', xtb_test, args: ['gfn1', 'pcem'],
env: xtbenv, timeout: default_test_timeout)
--
--test('GFN0-xTB: SP', xtb_test, args: ['gfn0', 'sp'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN0-xTB: API', xtb_test, args: ['gfn0', 'api'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN0-xTB: SRB', xtb_test, args: ['gfn0', 'srb'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN0-xTB: SP (PBC)', xtb_test, args: ['peeq', 'sp'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN0-xTB: API (PBC)', xtb_test, args: ['peeq', 'api'],
env: xtbenv, timeout: default_test_timeout)
--test('GFN0-xTB: SRB (PBC)', xtb_test, args: ['peeq', 'srb'],
env: xtbenv, timeout: default_test_timeout)
--
--test('GFN-FF: SP', xtb_test, args: ['gfnff', 'sp'], env: xtbenv,
timeout: default_test_timeout)
--test('GFN-FF: SP (HB)', xtb_test, args: ['gfnff', 'hb'], env:
xtbenv, timeout: default_test_timeout)
--test('GFN-FF: GBSA', xtb_test, args: ['gfnff', 'gbsa'], env:
xtbenv, timeout: default_test_timeout)
-+test('GFN1-xTB: SCC', xtb_test, args: ['gfn1', 'scc'], env:
xtbenv, timeout: test_timeout)
-+test('GFN1-xTB: API', xtb_test, args: ['gfn1', 'api'], env:
xtbenv, timeout: test_timeout)
-+test('GFN1-xTB: XB', xtb_test, args: ['gfn1', 'xb'], env:
xtbenv, timeout: test_timeout)
-+test('GFN1-xTB: PBC', xtb_test, args: ['gfn1', 'pbc3d'], env:
xtbenv, timeout: test_timeout)
-+test('GFN1-xTB: API (GBSA)', xtb_test, args: ['gfn1', 'gbsa'],
env: xtbenv, timeout: test_timeout)
-+test('GFN1-xTB: API (PCEM)', xtb_test, args: ['gfn1', 'pcem'],
env: xtbenv, timeout: test_timeout)
-+
-+test('GFN0-xTB: SP', xtb_test, args: ['gfn0', 'sp'], env:
xtbenv, timeout: test_timeout)
-+test('GFN0-xTB: API', xtb_test, args: ['gfn0', 'api'], env:
xtbenv, timeout: test_timeout)
-+test('GFN0-xTB: SRB', xtb_test, args: ['gfn0', 'srb'], env:
xtbenv, timeout: test_timeout)
-+test('GFN0-xTB: SP (PBC)', xtb_test, args: ['peeq', 'sp'], env:
xtbenv, timeout: test_timeout)
-+test('GFN0-xTB: API (PBC)', xtb_test, args: ['peeq', 'api'],
env: xtbenv, timeout: test_timeout)
-+test('GFN0-xTB: SRB (PBC)', xtb_test, args: ['peeq', 'srb'],
env: xtbenv, timeout: test_timeout)
-+
-+test('GFN-FF: SP', xtb_test, args: ['gfnff', 'sp'], env: xtbenv,
timeout: test_timeout)
-+test('GFN-FF: SP (HB)', xtb_test, args: ['gfnff', 'hb'], env:
xtbenv, timeout: test_timeout)
-+test('GFN-FF: GBSA', xtb_test, args: ['gfnff', 'gbsa'], env:
xtbenv, timeout: test_timeout)
-diff --git a/meson_options.txt b/meson_options.txt
-index 1e0958a2..dcd5e1ed 100644
---- a/meson_options.txt
-+++ b/meson_options.txt
-@@ -26,5 +26,5 @@ option('install_modules', type: 'boolean', value:
false,
- description: 'Install Fortran module files to include directory.')
- option('build_name', type: 'string', value: 'unknown',
- description: 'Name of the build, will be overwritten automatically by
git')
--option('default_test_timeout', type: 'integer', min: 1, value: 30,
-+option('test_timeout', type: 'integer', min: 1, value: 30,
- description: 'test timeout in seconds')
diff --git a/xtb-6.3.1-wsc.patch b/xtb-6.3.1-wsc.patch
deleted file mode 100644
index a30054c..0000000
--- a/xtb-6.3.1-wsc.patch
+++ /dev/null
@@ -1,136 +0,0 @@
-diff -up xtb-6.3.1/src/generate_wsc.f90.wsc xtb-6.3.1/src/generate_wsc.f90
---- xtb-6.3.1/src/generate_wsc.f90.wsc 2020-06-18 15:04:23.417155199 +0300
-+++ xtb-6.3.1/src/generate_wsc.f90 2020-06-18 15:23:16.230000251 +0300
-@@ -89,6 +89,8 @@ subroutine generate_wsc(mol,wsc)
- end do
- end do
- end do
-+ ! fix crash
-+ if ( c .eq. 0 ) cycle
- ! get first image with same dist
- ! find minimum in dist-array and assign it to minpos = minimum position
- trans=.true.
-diff -up xtb-6.3.1/src/gfnff/calculator.f90.wsc xtb-6.3.1/src/gfnff/calculator.f90
---- xtb-6.3.1/src/gfnff/calculator.f90.wsc 2020-06-10 14:15:59.000000000 +0300
-+++ xtb-6.3.1/src/gfnff/calculator.f90 2020-06-18 14:56:05.467650108 +0300
-@@ -24,6 +24,7 @@ module xtb_gfnff_calculator
- use xtb_type_molecule, only : TMolecule
- use xtb_type_solvent, only : TSolvent
- use xtb_type_wavefunction
-+ use xtb_type_wsc, only : tb_wsc
- use xtb_setparam
- use xtb_fixparam
- use xtb_scanparam
-@@ -36,6 +37,13 @@ module xtb_gfnff_calculator
- use xtb_gfnff_generator, only : TGFFGenerator
- use xtb_gfnff_eg
- implicit none
-+ interface
-+ subroutine generate_wsc(mol,wsc)
-+ import :: TMolecule, tb_wsc
-+ type(TMolecule), intent(inout) :: mol
-+ type(tb_wsc), intent(inout) :: wsc
-+ end subroutine generate_wsc
-+ end interface
- private
-
- public :: TGFFCalculator
-diff -up xtb-6.3.1/src/type/dummycalc.f90.wsc xtb-6.3.1/src/type/dummycalc.f90
---- xtb-6.3.1/src/type/dummycalc.f90.wsc 2020-06-10 14:15:59.000000000 +0300
-+++ xtb-6.3.1/src/type/dummycalc.f90 2020-06-18 14:56:05.467650108 +0300
-@@ -24,6 +24,7 @@ module xtb_type_dummycalc
- use xtb_type_molecule, only : TMolecule
- use xtb_type_param, only : scc_parameter
- use xtb_type_wavefunction
-+ use xtb_type_wsc, only : tb_wsc
- use xtb_setparam
- use xtb_fixparam
- use xtb_scanparam
-@@ -34,6 +35,13 @@ module xtb_type_dummycalc
- use xtb_metadynamic
- use xtb_constrainpot
- implicit none
-+ interface
-+ subroutine generate_wsc(mol,wsc)
-+ import :: TMolecule, tb_wsc
-+ type(TMolecule), intent(inout) :: mol
-+ type(tb_wsc), intent(inout) :: wsc
-+ end subroutine generate_wsc
-+ end interface
-
- public :: TDummyCalculator
- private
-diff -up xtb-6.3.1/src/type/molecule.f90.wsc xtb-6.3.1/src/type/molecule.f90
---- xtb-6.3.1/src/type/molecule.f90.wsc 2020-06-10 14:15:59.000000000 +0300
-+++ xtb-6.3.1/src/type/molecule.f90 2020-06-18 14:56:05.467650108 +0300
-@@ -16,7 +16,7 @@
- ! along with xtb. If not, see <
https://www.gnu.org/licenses/>.
-
- !> molecular structure information
--!
-+!
- ! contains information about the molecular geometry, the atom types
- ! the nuclear and total charge, atomic masses and all interatomic distances
- ! In periodic calculations the lattice parameters, a Wigner--Seitz cell
-@@ -134,7 +134,7 @@ module xtb_type_molecule
-
- !> Turbomole specific information about input type
- type(turbo_info) :: turbo = turbo_info()
--
-+
- !> Specific information about input structure
- type(struc_info) :: struc = struc_info()
-
-@@ -194,7 +194,16 @@ contains
-
- !> Constructor for the molecular structure type
- subroutine initMolecule &
-- & (mol, at, sym, xyz, chrg, uhf, lattice, pbc)
-+ & (mol, at, sym, xyz, chrg, uhf, lattice, pbc)
-+
-+ interface
-+ subroutine generate_wsc(mol,wsc)
-+ import :: TMolecule, tb_wsc
-+ type(TMolecule), intent(inout) :: mol
-+ type(tb_wsc), intent(inout) :: wsc
-+ end subroutine generate_wsc
-+ end interface
-+
- type(TMolecule), intent(out) :: mol
- integer, intent(in) :: at(:)
- character(len=*), intent(in) :: sym(:)
-@@ -532,7 +541,7 @@ subroutine mol_set_atomic_masses(self)
- end subroutine mol_set_atomic_masses
-
- !> wrap cartesian coordinates back into cell
--!
-+!
- ! This automatically done when calling @see xyz_to_abc, so we only have
- ! to perform the transformation there and back again
- subroutine wrap_back(self)
-diff -up xtb-6.3.1/src/xtb/calculator.f90.wsc xtb-6.3.1/src/xtb/calculator.f90
---- xtb-6.3.1/src/xtb/calculator.f90.wsc 2020-06-10 14:15:59.000000000 +0300
-+++ xtb-6.3.1/src/xtb/calculator.f90 2020-06-18 14:56:05.467650108 +0300
-@@ -28,6 +28,7 @@ module xtb_xtb_calculator
- use xtb_type_solvent, only : TSolvent
- use xtb_type_wavefunction
- use xtb_xtb_data, only : TxTBData
-+ use xtb_type_wsc, only : tb_wsc
- use xtb_setparam
- use xtb_fixparam
- use xtb_scanparam
-@@ -39,6 +40,14 @@ module xtb_xtb_calculator
- use xtb_metadynamic
- use xtb_constrainpot
- implicit none
-+ interface
-+ subroutine generate_wsc(mol,wsc)
-+ import :: TMolecule, tb_wsc
-+ type(TMolecule), intent(inout) :: mol
-+ type(tb_wsc), intent(inout) :: wsc
-+ end subroutine generate_wsc
-+ end interface
-+
- private
-
- public :: TxTBCalculator
diff --git a/xtb.spec b/xtb.spec
index f337487..bdf70fa 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -1,8 +1,8 @@
%define soname 6
Name: xtb
-Version: 6.3.1
-Release: 7%{?dist}
+Version: 6.3.2
+Release: 1%{?dist}
Summary: Semiempirical Extended Tight-Binding Program Package
License: LGPLv3+
URL:
https://github.com/grimme-lab/xtb/
@@ -10,12 +10,8 @@ Source0:
https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{vers
# Fedora versioning
Patch0: xtb-6.3.1-fedoraver.patch
-# Increase test timeout;
https://github.com/grimme-lab/xtb/pull/265
-Patch1: xtb-6.3.1-timeout.patch
# Use LAPACK for matmul;
https://github.com/grimme-lab/xtb/pull/266
Patch2: xtb-6.3.1-lapack.patch
-# Fix crashes on several architectures;
https://github.com/grimme-lab/xtb/pull/269
-Patch3: xtb-6.3.1-wsc.patch
BuildRequires: gcc-gfortran
BuildRequires: meson
@@ -47,9 +43,7 @@ This package contains development headers for xtb.
%prep
%setup -q
%patch0 -p1 -b .fedoraver
-%patch1 -p1 -b .testtimeout
%patch2 -p1 -b .lapack
-%patch3 -p1 -b .wsc
%build
%meson -Dla_backend=custom -Dcustom_libraries=openblaso -Dtest_timeout=2000
@@ -100,6 +94,9 @@ EOF
%{_libdir}/pkgconfig/xtb.pc
%changelog
+* Wed Aug 05 2020 Susi Lehtola <jussilehtola(a)fedoraproject.org> - 6.3.2-1
+- Update to 6.3.2.
+
* Sat Aug 01 2020 Fedora Release Engineering <releng(a)fedoraproject.org> - 6.3.1-7
- Second attempt - Rebuilt for
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
commit 8ada5f50326ab8c00c5c0e577cf69aab3d0e333f
Author: Fedora Release Engineering <releng(a)fedoraproject.org>
Date: Sat Aug 1 09:48:31 2020 +0000
- Second attempt - Rebuilt for
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng(a)fedoraproject.org>
diff --git a/xtb.spec b/xtb.spec
index 3578b2e..f337487 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -2,7 +2,7 @@
Name: xtb
Version: 6.3.1
-Release: 6%{?dist}
+Release: 7%{?dist}
Summary: Semiempirical Extended Tight-Binding Program Package
License: LGPLv3+
URL:
https://github.com/grimme-lab/xtb/
@@ -100,6 +100,10 @@ EOF
%{_libdir}/pkgconfig/xtb.pc
%changelog
+* Sat Aug 01 2020 Fedora Release Engineering <releng(a)fedoraproject.org> - 6.3.1-7
+- Second attempt - Rebuilt for
+
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
+
* Wed Jul 29 2020 Fedora Release Engineering <releng(a)fedoraproject.org> - 6.3.1-6
- Rebuilt for
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
commit a8d14bd7dd32adef1651e16051e5ad176415a5f9
Author: Fedora Release Engineering <releng(a)fedoraproject.org>
Date: Wed Jul 29 15:07:33 2020 +0000
- Rebuilt for
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng(a)fedoraproject.org>
diff --git a/xtb.spec b/xtb.spec
index 556c75e..3578b2e 100644
--- a/xtb.spec
+++ b/xtb.spec
@@ -2,7 +2,7 @@
Name: xtb
Version: 6.3.1
-Release: 5%{?dist}
+Release: 6%{?dist}
Summary: Semiempirical Extended Tight-Binding Program Package
License: LGPLv3+
URL:
https://github.com/grimme-lab/xtb/
@@ -100,6 +100,9 @@ EOF
%{_libdir}/pkgconfig/xtb.pc
%changelog
+* Wed Jul 29 2020 Fedora Release Engineering <releng(a)fedoraproject.org> - 6.3.1-6
+- Rebuilt for
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
+
* Tue Jun 30 2020 Susi Lehtola <jussilehtola(a)fedoraproject.org> - 6.3.1-5
- Review fixes.