forked from pool/votca
This commit is contained in:
Christoph Junghans
Git OBS Bridge
commit
07b2b69f76
23
.gitattributes
vendored
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23
.gitattributes
vendored
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@ -0,0 +1,23 @@
|
||||
## Default LFS
|
||||
*.7z filter=lfs diff=lfs merge=lfs -text
|
||||
*.bsp filter=lfs diff=lfs merge=lfs -text
|
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*.bz2 filter=lfs diff=lfs merge=lfs -text
|
||||
*.gem filter=lfs diff=lfs merge=lfs -text
|
||||
*.gz filter=lfs diff=lfs merge=lfs -text
|
||||
*.jar filter=lfs diff=lfs merge=lfs -text
|
||||
*.lz filter=lfs diff=lfs merge=lfs -text
|
||||
*.lzma filter=lfs diff=lfs merge=lfs -text
|
||||
*.obscpio filter=lfs diff=lfs merge=lfs -text
|
||||
*.oxt filter=lfs diff=lfs merge=lfs -text
|
||||
*.pdf filter=lfs diff=lfs merge=lfs -text
|
||||
*.png filter=lfs diff=lfs merge=lfs -text
|
||||
*.rpm filter=lfs diff=lfs merge=lfs -text
|
||||
*.tbz filter=lfs diff=lfs merge=lfs -text
|
||||
*.tbz2 filter=lfs diff=lfs merge=lfs -text
|
||||
*.tgz filter=lfs diff=lfs merge=lfs -text
|
||||
*.ttf filter=lfs diff=lfs merge=lfs -text
|
||||
*.txz filter=lfs diff=lfs merge=lfs -text
|
||||
*.whl filter=lfs diff=lfs merge=lfs -text
|
||||
*.xz filter=lfs diff=lfs merge=lfs -text
|
||||
*.zip filter=lfs diff=lfs merge=lfs -text
|
||||
*.zst filter=lfs diff=lfs merge=lfs -text
|
||||
1
.gitignore
vendored
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1
.gitignore
vendored
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@ -0,0 +1 @@
|
||||
.osc
|
||||
35
1032.patch
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35
1032.patch
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@ -0,0 +1,35 @@
|
||||
From 9a29a3a82ea23c5159d43b0f25218601e12085b4 Mon Sep 17 00:00:00 2001
|
||||
From: Michael Cho <michael@michaelcho.dev>
|
||||
Date: Thu, 25 Apr 2024 14:14:54 -0400
|
||||
Subject: [PATCH] Fix build with Boost 1.85.0
|
||||
|
||||
Signed-off-by: Michael Cho <michael@michaelcho.dev>
|
||||
---
|
||||
csg/src/libcsg/modules/io/pdbreader.cc | 1 -
|
||||
xtp/src/libxtp/calculators/kmcmultiple.cc | 1 +
|
||||
2 files changed, 1 insertion(+), 1 deletion(-)
|
||||
|
||||
diff --git a/csg/src/libcsg/modules/io/pdbreader.cc b/csg/src/libcsg/modules/io/pdbreader.cc
|
||||
index 14b259ee8b..3686806e9d 100644
|
||||
--- a/csg/src/libcsg/modules/io/pdbreader.cc
|
||||
+++ b/csg/src/libcsg/modules/io/pdbreader.cc
|
||||
@@ -22,7 +22,6 @@
|
||||
|
||||
// Third party includes
|
||||
#include <boost/algorithm/string.hpp>
|
||||
-#include <boost/filesystem/convenience.hpp>
|
||||
#include <boost/lexical_cast.hpp>
|
||||
|
||||
// VOTCA includes
|
||||
diff --git a/xtp/src/libxtp/calculators/kmcmultiple.cc b/xtp/src/libxtp/calculators/kmcmultiple.cc
|
||||
index 1627950277..fa515e78eb 100644
|
||||
--- a/xtp/src/libxtp/calculators/kmcmultiple.cc
|
||||
+++ b/xtp/src/libxtp/calculators/kmcmultiple.cc
|
||||
@@ -20,6 +20,7 @@
|
||||
|
||||
// Third party includes
|
||||
#include <boost/format.hpp>
|
||||
+#include <boost/numeric/conversion/cast.hpp>
|
||||
|
||||
// VOTCA includes
|
||||
#include <votca/tools/constants.h>
|
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12
_constraints
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12
_constraints
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@ -0,0 +1,12 @@
|
||||
<?xml version="1.0" encoding="UTF-8"?>
|
||||
<constraints>
|
||||
<hardware>
|
||||
<memory>
|
||||
<size unit="G">6</size>
|
||||
</memory>
|
||||
<memoryperjob>
|
||||
<size unit="M">1000</size>
|
||||
</memoryperjob>
|
||||
</hardware>
|
||||
<sandbox>kvm</sandbox>
|
||||
</constraints>
|
||||
3
votca-2024.tar.gz
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3
votca-2024.tar.gz
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@ -0,0 +1,3 @@
|
||||
version https://git-lfs.github.com/spec/v1
|
||||
oid sha256:be1f8ad3de2ce86f0c01014aa5358c181f128a847bc4508ba0a4bffd5c82a1cf
|
||||
size 38976012
|
||||
178
votca.changes
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178
votca.changes
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@ -0,0 +1,178 @@
|
||||
-------------------------------------------------------------------
|
||||
Mon Jun 3 21:40:05 UTC 2024 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Add upstream patch, 1032.patch, to fix build with newer boost
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Wed Jan 31 20:58:32 UTC 2024 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Drop python3-espressomd testing dependency, revert once
|
||||
gh#espressomd/espresso#4856 is fixed.
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Thu Jan 25 14:33:26 UTC 2024 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Dropped 1093.patch, merged upstream
|
||||
- fix links in README and doc ([gh#votca/votca#1091])
|
||||
- fix python shebang to python3 ([gh#votca/votca#1093])
|
||||
- Clean-up CI ([gh#votca/votca#1092], [gh#votca/votca#1095])
|
||||
- remove reference to old webpage ([gh#votca/votca#1094])
|
||||
- fix doc generation without pyxtp ([gh#votca/votca#1097])
|
||||
- Do not run gmx tests without libgromacs ([gh#votca/votca#1099])
|
||||
- KS-QMMM for single-particle states ([gh#votca/votca#1100])
|
||||
- Spin-orbitals from ORCA in QMMM ([gh#votca/votca#1101])
|
||||
- better unit test for DFT embedding ([gh#votca/votca#1102])
|
||||
- Update to 2024
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Thu Nov 16 04:24:41 UTC 2023 - Christoph Junghans <junghans@votca.org>
|
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|
||||
- Drop 1083.patch - merged upstream
|
||||
- Add 1093.patch from upstream to fix python shebang
|
||||
- Update to 2023
|
||||
- fix pyxtp option restart ([gh#votca/votca#1074])
|
||||
- fix Changelog check ([gh#votca/votca#1070])
|
||||
- add python bindings for xtp ([gh#votca/votca#1061])
|
||||
- replaced pointers in MD2QM mapping ([gh#votca/votca#1075])
|
||||
- fixed typo in esp2multipole option ([gh#votca/votca#1076])
|
||||
- update MKL detection to MKL config ([gh#votca/votca#1053])
|
||||
- remove geometry optimization ([gh#votca/votca#1077])
|
||||
- remove all references to old pdf manual ([gh#votca/votca#1081])
|
||||
- replaced deprecated boost::progress headers ([gh#votca/votca#1083])
|
||||
- drop intel classic builds from CI ([gh#votca/votca#1085])
|
||||
- disable some libint2 warning and CI clean up ([gh#votca/votca#1088])
|
||||
- fix population analysis for embedded DFT ([gh#votca/votca#1089])
|
||||
- fix pyxtp xtp-tutorials ([gh#votca/votca#1090])
|
||||
- add note on gmx build for install ([gh#votca/votca#1052])
|
||||
- fix typos in esp2multipole options ([gh#votca/votca#1054])
|
||||
- Used sharedable lock in xtp ([gh#votca/votca#1057])
|
||||
- Make votca tests compile without OpenMP ([gh#votca/votca#1065])
|
||||
- increase tolerance for diabatization test ([gh#votca/votca#1039],
|
||||
[gh#votca/votca#1043])
|
||||
- removed boost::filesystem ([gh#votca/votca#1041])
|
||||
- clean up C++ defines ([gh#votca/votca#1044])
|
||||
- drop gmx-2022 builds from CI ([gh#votca/votca#1046])
|
||||
- update ccaching in CI ([gh#votca/votca#1048], [gh#votca/votca#1050])
|
||||
- add support for gmx-2023 api ([gh#votca/votca#1059])
|
||||
- updated formatting ([gh#votca/votca#1062])
|
||||
- remove stable branch workflow ([gh#votca/votca#1066])
|
||||
- Refactor changelog actions ([gh#votca/votca#1068])
|
||||
- fix CI build with icpx ([gh#votca/votca#1018])
|
||||
- implemented projection-based DFT embedding ([gh#votca/votca#964])
|
||||
- Added LMO energy output and cube file generation ([gh#votca/votca#970])
|
||||
- fix typos in csg-tutorials xml files ([gh#votca/votca#980])
|
||||
- unitary optimization for localization of orbitals ([gh#votca/votca#971])
|
||||
- separate option for density max convergence tolerance in qmmm
|
||||
([gh#votca/votca#987])
|
||||
- Correct ECP charges added in Orca Molden reader ([gh#votca/votca#990])
|
||||
- Implemented truncated basis for embedded DFT ([gh#votca/votca#991])
|
||||
- Implemented ER diabatization for BSE ([gh#votca/votca#988])
|
||||
- update esp++ spce tutorial to py3 ([gh#votca/votca#997])
|
||||
- Truncated GW-in-DFT embedded in static/polar MM implemeted
|
||||
([gh#votca/votca#1003])
|
||||
- reducing XTP tutorial size ([gh#votca/votca#1020], [gh#votca/votca#1025])
|
||||
- Clean up 3body Stillinger-Weber implement, docs and tutorial
|
||||
([gh#votca/votca#1012])
|
||||
- fixed options handling in xtp_autogen_mapping ([gh#votca/votca#1024])
|
||||
- Major CMake refactor ([gh#votca/votca#950], [gh#votca/votca#1022])
|
||||
- Fix all doxygen warnings ([gh#votca/votca#1026])
|
||||
- basis and auxbasis are written to QMMM checkpoint file
|
||||
([gh#votca/votca#1030])
|
||||
- iterations_max can now be zero ([gh#votca/votca#1033])
|
||||
- add an XML check to csg_inverse ([gh#votca/votca#1031])
|
||||
- fix propane/imc and add propane/imc-ibiintra to csg-tutorials
|
||||
([gh#votca/votca#821])
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Mon Nov 13 23:26:43 UTC 2023 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Add 1083.patch to fix build with boost-1.82
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Mon Jan 2 15:23:48 UTC 2023 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- don't use mpi gromacs on ix86
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Wed Dec 21 22:25:15 UTC 2022 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Update to 2022.1
|
||||
- fix PROJECT_VERSION in subdirs ([gh#votca/votca#951])
|
||||
- make csg_resample and csg_stat spacing consistent
|
||||
([gh#votca/votca#956])
|
||||
- fix build on FreeBSD ([gh#votca/votca#959])
|
||||
- update CI container names ([gh#votca/votca#961])
|
||||
- Fix gw quadrature scheme ([gh#votca/votca#967])
|
||||
- update install guide for spack ([gh#votca/votca#972],
|
||||
[gh#votca/votca#974])
|
||||
- drop gmx-2021 builds from CI ([gh#votca/votca#976])
|
||||
- update syntax for cmake 3.23 ([gh#votca/votca#978])
|
||||
- fix CI build on Ubuntu ([gh#votca/votca#981])
|
||||
- fix CI builds with icpx ([gh#votca/votca#984],
|
||||
[gh#votca/votca#1004])
|
||||
- fix CI builds with ESPResSo 4.2.0 ([gh#votca/votca#993])
|
||||
- fix localization issue ([gh#votca/votca#998],
|
||||
[gh#votca/votca#1000])
|
||||
- update github actions to new versions ([gh#votca/votca#1007],
|
||||
[gh#votca/votca#1013])
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Thu Dec 15 11:49:02 UTC 2022 - Guillaume GARDET <guillaume.gardet@opensuse.org>
|
||||
|
||||
- Disable gromacs on 32-bit arm since it is missing
|
||||
- Do not requires libint when xtp is disabled
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Wed Dec 7 06:21:38 UTC 2022 - Stefan Brüns <stefan.bruens@rwth-aachen.de>
|
||||
|
||||
- Adjust constraints to avoid rejecting too many workers, enable
|
||||
parallel builds with limit_build.
|
||||
- Clean up specfile, remove obsolete __DATE__ mangling.
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Fri Jul 29 05:23:54 UTC 2022 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- only use python3-epressomd for testing on x86_64
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Sun Jan 16 01:10:58 UTC 2022 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Update to 2022
|
||||
- fix some icpc warnings ([gh#votca/votca#934])
|
||||
- only check for pytest if testing is enabled
|
||||
([gh#votca/votca#930])
|
||||
- exclude some builds from CI ([gh#votca/votca#940],
|
||||
[gh#votca/votca#942], [gh#votca/votca#944],
|
||||
[gh#votca/votca#945])
|
||||
- update interface documentation ([gh#votca/votca#939])
|
||||
- update install guide for binary packages
|
||||
([gh#votca/votca#936])
|
||||
- fixed sigma plot options passing ([gh#votca/votca#943])
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Sun Dec 19 22:37:10 UTC 2021 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Also obsoletes votca-csg-apps
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Thu Dec 16 03:53:04 UTC 2021 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Update to 2022-rc.2
|
||||
- fix iqm merge orbitals command ([gh#votca/votca#907])
|
||||
- fix bug in basisset serialization that caused wrong Vxc values
|
||||
in GW ([gh#votca/votca#910])
|
||||
- update performance compilation info ([gh#votca/votca#911])
|
||||
- license for monorepo and all license files rst -> plain text
|
||||
([gh#votca/votca#912], [gh#votca/votca#913])
|
||||
- use python3 in xtp-tutorials ([gh#votca/votca#917])
|
||||
- bump required boost version to 1.71 ([gh#votca/votca#915],
|
||||
[gh#votca/votca#916])
|
||||
- clean up NOTICE files ([gh#votca/votca#919])
|
||||
- rm PYTHON_INSTDIR from VOTCARC ([gh#votca/votca#924])
|
||||
- update citation in xtp README ([gh#votca/votca#925])
|
||||
- fix install permission of tutorials ([gh#votca/votca#926])-
|
||||
|
||||
-------------------------------------------------------------------
|
||||
Mon Dec 6 11:27:23 UTC 2021 - Christoph Junghans <junghans@votca.org>
|
||||
|
||||
- Merge votca-{tools,csg,xtp} into one package
|
||||
243
votca.spec
Normal file
243
votca.spec
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@ -0,0 +1,243 @@
|
||||
#
|
||||
# spec file for package votca
|
||||
#
|
||||
# Copyright (c) 2022 SUSE LLC
|
||||
# Copyright (c) 2021-2022 Christoph Junghans
|
||||
#
|
||||
# All modifications and additions to the file contributed by third parties
|
||||
# remain the property of their copyright owners, unless otherwise agreed
|
||||
# upon. The license for this file, and modifications and additions to the
|
||||
# file, is the same license as for the pristine package itself (unless the
|
||||
# license for the pristine package is not an Open Source License, in which
|
||||
# case the license is the MIT License). An "Open Source License" is a
|
||||
# license that conforms to the Open Source Definition (Version 1.9)
|
||||
# published by the Open Source Initiative.
|
||||
|
||||
# Please submit bugfixes or comments via https://bugs.opensuse.org/
|
||||
#
|
||||
|
||||
%global with_xtp 1
|
||||
# libint2 used by xtp is broken on 32-bit archs
|
||||
# https://github.com/evaleev/libint/issues/196
|
||||
# https://github.com/votca/xtp/issues/652
|
||||
%ifarch %ix86 %arm
|
||||
%global with_xtp 0
|
||||
%endif
|
||||
|
||||
Name: votca
|
||||
Version: 2024
|
||||
Release: 0
|
||||
%define uversion %{version}
|
||||
%define sover 2024
|
||||
Summary: Versatile Object-oriented Toolkit for Coarse-graining Applications
|
||||
License: Apache-2.0
|
||||
Group: Productivity/Scientific/Chemistry
|
||||
URL: https://www.votca.org
|
||||
Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz
|
||||
# PATCH-FIX-UPSTREAM 1032.patch -- fix build with newer boost votca/votca#1032
|
||||
Patch0: 1032.patch
|
||||
|
||||
BuildRequires: cmake >= 3.13
|
||||
BuildRequires: eigen3-devel
|
||||
BuildRequires: fdupes
|
||||
BuildRequires: fftw3-devel
|
||||
BuildRequires: gcc-c++
|
||||
BuildRequires: gnuplot
|
||||
# gromacs is not available on 32-bit arm
|
||||
%ifnarch %{arm}
|
||||
BuildRequires: gromacs-devel
|
||||
# mpi gromacs is not available on 32-bit intel
|
||||
# used for testing only
|
||||
%ifnarch %ix86
|
||||
BuildRequires: gromacs-openmpi
|
||||
%endif
|
||||
%endif
|
||||
BuildRequires: hdf5-devel
|
||||
BuildRequires: lammps
|
||||
BuildRequires: libboost_filesystem-devel >= 1.71.0
|
||||
BuildRequires: libboost_program_options-devel >= 1.71.0
|
||||
BuildRequires: libboost_regex-devel >= 1.71.0
|
||||
BuildRequires: libboost_serialization-devel >= 1.71.0
|
||||
BuildRequires: libboost_system-devel >= 1.71.0
|
||||
BuildRequires: libboost_test-devel >= 1.71.0
|
||||
BuildRequires: libboost_timer-devel >= 1.71.0
|
||||
BuildRequires: libecpint-devel
|
||||
BuildRequires: libexpat-devel
|
||||
%if %{with_xtp}
|
||||
BuildRequires: libint-devel
|
||||
%endif
|
||||
BuildRequires: libxc-devel
|
||||
BuildRequires: memory-constraints
|
||||
BuildRequires: openmpi-macros-devel
|
||||
BuildRequires: pkg-config
|
||||
BuildRequires: procps
|
||||
BuildRequires: psmisc
|
||||
BuildRequires: python3-cma
|
||||
# only needed for testing
|
||||
BuildRequires: python3-lxml
|
||||
BuildRequires: python3-pytest
|
||||
# for hdf5
|
||||
BuildRequires: zlib-devel
|
||||
|
||||
Obsoletes: votca-tools <= 2022~rc1
|
||||
Provides: votca-tools = %version-%release
|
||||
Obsoletes: votca-csg <= 2022~rc1
|
||||
Provides: votca-csg = %version-%release
|
||||
Obsoletes: votca-csg-apps <= 2022~rc1
|
||||
Provides: votca-csg-apps = %version-%release
|
||||
Obsoletes: votca-xtp <= 2022~rc1
|
||||
Provides: votca-xtp = %version-%release
|
||||
|
||||
%global votca_desc \
|
||||
VOTCA is a software package which focuses on the analysis of molecular \
|
||||
dynamics data, the development of systematic coarse-graining techniques as \
|
||||
well as methods used for simulating microscopic charge (and exciton) transport \
|
||||
in disordered semiconductors.
|
||||
|
||||
%description
|
||||
%{votca_desc}
|
||||
|
||||
%package -n libvotca%sover
|
||||
Summary: VOTCA tools library
|
||||
Group: System/Libraries
|
||||
Obsoletes: libvotca_tools2022 <= 2022~rc1
|
||||
Provides: libvotca_tools2022 = %version-%release
|
||||
Obsoletes: libvotca_csg2022 <= 2022~rc1
|
||||
Provides: libvotca_csg2022 = %version-%release
|
||||
Obsoletes: libvotca_xtp2022 <= 2022~rc1
|
||||
Provides: libvotca_xtp2022 = %version-%release
|
||||
|
||||
%description -n libvotca%sover
|
||||
%{votca_desc}
|
||||
|
||||
This package contains the librares of VOTCA package.
|
||||
|
||||
%package devel
|
||||
Summary: Development headers and libraries for votca
|
||||
Group: Development/Libraries/C and C++
|
||||
Requires: %{name} = %{version}
|
||||
Requires: eigen3-devel
|
||||
Requires: fftw3-devel
|
||||
Requires: libexpat-devel
|
||||
Requires: libvotca%sover = %{version}
|
||||
Obsoletes: votca-tools-devel <= 2022~rc1
|
||||
Provides: votca-tools-devel = %version-%release
|
||||
Obsoletes: votca-csg-devel <= 2022~rc1
|
||||
Provides: votca-csg-devel = %version-%release
|
||||
Obsoletes: votca-xtp-devel <= 2022~rc1
|
||||
Provides: votca-xtp-devel = %version-%release
|
||||
|
||||
%description devel
|
||||
%{votca_desc}
|
||||
|
||||
This package contains development headers and libraries for votca.
|
||||
|
||||
%package common
|
||||
Summary: Architecture-independent data files for VOTCA
|
||||
Group: Productivity/Scientific/Chemistry
|
||||
BuildArch: noarch
|
||||
Requires: /usr/bin/awk
|
||||
Requires: bash
|
||||
Requires: perl
|
||||
Obsoletes: votca-csg-common <= 2022~rc1
|
||||
Provides: votca-csg-common = %version-%release
|
||||
Obsoletes: votca-xtp-common <= 2022~rc1
|
||||
Provides: votca-xtp-common = %version-%release
|
||||
|
||||
%description common
|
||||
%{votca_desc}
|
||||
|
||||
This package contains the architecture-independent data files for VOTCA.
|
||||
|
||||
%package tutorials
|
||||
Summary: Tutorial documentation for VOTCA Coarse Graining Engine
|
||||
Group: Productivity/Scientific/Chemistry
|
||||
BuildArch: noarch
|
||||
Requires: /bin/bash
|
||||
Obsoletes: votca-csg-tutorials <= 2022~rc1
|
||||
Provides: votca-csg-tutorials = %version-%release
|
||||
|
||||
%description tutorials
|
||||
%{votca_desc}
|
||||
|
||||
This package contains the tutorial documentation and sample data.
|
||||
|
||||
%package bash
|
||||
Summary: Bash completion for votca
|
||||
Group: System/Shells
|
||||
Requires: %{name} = %{version}
|
||||
Requires: bash-completion
|
||||
BuildArch: noarch
|
||||
Obsoletes: votca-csg-bash <= 2022~rc1
|
||||
Provides: votca-csg-bash = %version-%release
|
||||
|
||||
%description bash
|
||||
%{votca_desc}
|
||||
|
||||
This package contains the bash completion support for votca.
|
||||
|
||||
%prep
|
||||
%autosetup -p1 -n %{name}-%{uversion}
|
||||
|
||||
%build
|
||||
%setup_openmpi
|
||||
|
||||
# save some memory
|
||||
%limit_build -m 2400
|
||||
%{cmake} -DINSTALL_RC_FILES=OFF -DCMAKE_SKIP_RPATH=OFF -DENABLE_TESTING=ON -DENABLE_REGRESSION_TESTING=ON \
|
||||
-DINJECT_MARCH_NATIVE=OFF -DBUILD_CSGAPPS=ON \
|
||||
-DBUILD_XTP=%{with_xtp} \
|
||||
..
|
||||
%cmake_build
|
||||
|
||||
%install
|
||||
%cmake_install
|
||||
sed -i '1s@env @@' \
|
||||
%{buildroot}/%{_datadir}/votca/scripts/inverse/{iie,cma_processor,table_smooth_at_cut_off}.py \
|
||||
%{buildroot}/%{_datadir}/votca/csg-tutorials/LJ1-LJ2/imc/svd.py \
|
||||
%{buildroot}/%{_datadir}/votca/csg-tutorials/spce/ibi*/spce.py
|
||||
|
||||
%if %{with_xtp}
|
||||
sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_* %{buildroot}/%{_datadir}/votca/xtp/benchmark/xtp_benchmark
|
||||
%endif
|
||||
|
||||
# Move bash completion file to correct location
|
||||
mkdir -p %{buildroot}%{_datadir}/bash_completion.d
|
||||
cp %{__builddir}/csg/scripts/csg-completion.bash %{buildroot}%{_datadir}/bash_completion.d/votca
|
||||
|
||||
%fdupes %{buildroot}%{_prefix}
|
||||
|
||||
%check
|
||||
%setup_openmpi
|
||||
%ctest
|
||||
|
||||
%files
|
||||
%{_bindir}/{votca,csg,xtp}_*
|
||||
%{_mandir}/man1/*
|
||||
%{_mandir}/man7/*
|
||||
|
||||
%post -n libvotca%sover -p /sbin/ldconfig
|
||||
%postun -n libvotca%sover -p /sbin/ldconfig
|
||||
|
||||
%files -n libvotca%sover
|
||||
%doc NOTICE.rst README.rst CHANGELOG.rst
|
||||
%license LICENSE
|
||||
%{_libdir}/libvotca_*.so.%{sover}
|
||||
|
||||
%files devel
|
||||
%{_includedir}/votca/
|
||||
%{_libdir}/libvotca_*.so
|
||||
%{_libdir}/cmake/VOTCA_*
|
||||
|
||||
%files tutorials
|
||||
%{_datadir}/votca/{csg,xtp}-tutorials
|
||||
|
||||
%files common
|
||||
%{_datadir}/votca
|
||||
%exclude %{_datadir}/votca/{csg,xtp}-tutorials
|
||||
|
||||
%files bash
|
||||
%dir %{_datadir}/bash_completion.d
|
||||
%{_datadir}/bash_completion.d/votca
|
||||
|
||||
%changelog
|
||||
Loading…
x
Reference in New Issue
Block a user