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7 Commits
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4512975772 |
35
1032.patch
35
1032.patch
@@ -1,35 +0,0 @@
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From 9a29a3a82ea23c5159d43b0f25218601e12085b4 Mon Sep 17 00:00:00 2001
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From: Michael Cho <michael@michaelcho.dev>
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Date: Thu, 25 Apr 2024 14:14:54 -0400
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Subject: [PATCH] Fix build with Boost 1.85.0
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Signed-off-by: Michael Cho <michael@michaelcho.dev>
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---
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csg/src/libcsg/modules/io/pdbreader.cc | 1 -
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xtp/src/libxtp/calculators/kmcmultiple.cc | 1 +
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2 files changed, 1 insertion(+), 1 deletion(-)
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diff --git a/csg/src/libcsg/modules/io/pdbreader.cc b/csg/src/libcsg/modules/io/pdbreader.cc
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index 14b259ee8b..3686806e9d 100644
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--- a/csg/src/libcsg/modules/io/pdbreader.cc
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+++ b/csg/src/libcsg/modules/io/pdbreader.cc
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@@ -22,7 +22,6 @@
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// Third party includes
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#include <boost/algorithm/string.hpp>
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-#include <boost/filesystem/convenience.hpp>
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#include <boost/lexical_cast.hpp>
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// VOTCA includes
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diff --git a/xtp/src/libxtp/calculators/kmcmultiple.cc b/xtp/src/libxtp/calculators/kmcmultiple.cc
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index 1627950277..fa515e78eb 100644
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--- a/xtp/src/libxtp/calculators/kmcmultiple.cc
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+++ b/xtp/src/libxtp/calculators/kmcmultiple.cc
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@@ -20,6 +20,7 @@
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// Third party includes
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#include <boost/format.hpp>
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+#include <boost/numeric/conversion/cast.hpp>
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// VOTCA includes
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#include <votca/tools/constants.h>
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@@ -1,3 +0,0 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:be1f8ad3de2ce86f0c01014aa5358c181f128a847bc4508ba0a4bffd5c82a1cf
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size 38976012
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3
votca-2025.tar.gz
Normal file
3
votca-2025.tar.gz
Normal file
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:ee2ac59c858ee41ef3ecf636b263464cac5895c0ee9c8f97b1aafca4b8b76350
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size 41334705
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@@ -1,7 +1,65 @@
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-------------------------------------------------------------------
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Fri Mar 28 18:04:34 UTC 2025 - Christoph Junghans <junghans@votca.org>
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- Update to v2025
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- Hide some libint2 warnings ([gh#votca/votca#1166])
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- Update CI ([gh#votca/votca#1168], [gh#votca/votca#1169])
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- Add arm64 docker container ([gh#votca/votca#1164])
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-------------------------------------------------------------------
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Sun Sep 29 20:24:56 UTC 2024 - Christoph Junghans <junghans@votca.org>
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- Update to v2024.2
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- Editorial changes for v2024.1 JOSS paper ([gh#votca/votca#1148],
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[gh#votca/votca#1153], [gh#votca/votca#1154])
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- Fix permissions on some scripts ([gh#votca/votca#1150])
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- Fix exit code on some scripts ([gh#votca/votca#1151])
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- Update CITATION.cff ([gh#votca/votca#1155])
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- Clean up CI ([gh#votca/votca#1146], [gh#votca/votca#1160],
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[gh#votca/votca#1161], [gh#votca/votca#1162])
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- supporting ORCA6 logfile reading ([gh#votca/votca#1157])
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-------------------------------------------------------------------
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Sat Jul 20 15:06:44 UTC 2024 - Christoph Junghans <junghans@votca.org>
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- Drop 1032.patch, merged upstream
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- Update to v2024.1
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- csg_reupdate: remove commented out dosteep ([gh#votca/votca#1103])
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- CI: drop gmx2023, add gmx2024 ([gh#votca/votca#1106])
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- new option to ignore segment types in KMC ([gh#votca/votca#1105])
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- fixed dftcoupling option path ([gh#votca/votca#1107])
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- cmake: fix MKL detection ([gh#votca/votca#1110])
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- cmake: handover GMX options transparently ([gh#votca/votca#1108])
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- CI: Switch Intel build to Ubuntu ([gh#votca/votca#1111])
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- CI: update GitHub actions ([gh#votca/votca#1112])
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- Fix Python print in hoomd tutorial ([gh#votca/votca#1118])
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- CI: fix warnings ([gh#votca/votca#1119], [gh#votca/votca#1122],
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[gh#votca/votca#1130], [gh#votca/votca#1138])
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- votca_help2doc: fix python warnings ([gh#votca/votca#1121])
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- Fix build with boost-1.85.0 ([gh#votca/votca#1123])
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- make some interpreters explicit ([gh#votca/votca#1125],
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[gh#votca/votca#1129])
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- cmake: update hdf5 detection for cmake hdf5 ([gh#votca/votca#1126],
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[gh#votca/votca#1127])
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- scripts: use sed in posix way ([gh#votca/votca#1128])
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- add CI on FreeBSD ([gh#votca/votca#1124])
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- Fix Sphinx build ([gh#votca/votca#1131])
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- add CONTRIBUTING.md ([gh#votca/votca#1133])
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- csg_table fix ([gh#votca/votca#1134])
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- Added v2024 JOSS paper and link to older pubs ([gh#votca/votca#1132])
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- DFT and GW-BSE theory section in manual ([gh#votca/votca#1135])
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- add rate theory part to XTP manual section ([gh#votca/votca#1136])
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- adding transport model section to XTP manual ([gh#votca/votca#1137])
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- switching optimizer in XTP tutorial ([gh#votca/votca#1139],
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[gh#votca/votca#1140])
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- csg-tutorials: auto-detect gmx binary ([gh#votca/votca#1144])
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- add crest documentation ([gh#votca/votca#1145])
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-------------------------------------------------------------------
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Mon Jun 3 21:40:05 UTC 2024 - Christoph Junghans <junghans@votca.org>
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- Add upsteam patch, 1032.patch, to fix build with newer boost
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- Add upstream patch, 1032.patch, to fix build with newer boost
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-------------------------------------------------------------------
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Wed Jan 31 20:58:32 UTC 2024 - Christoph Junghans <junghans@votca.org>
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26
votca.spec
26
votca.spec
@@ -1,7 +1,7 @@
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#
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# spec file for package votca
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#
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# Copyright (c) 2022 SUSE LLC
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# Copyright (c) 2022-2024 SUSE LLC
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# Copyright (c) 2021-2022 Christoph Junghans
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#
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# All modifications and additions to the file contributed by third parties
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@@ -25,17 +25,15 @@
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%endif
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Name: votca
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Version: 2024
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Version: 2025
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Release: 0
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%define uversion %{version}
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%define sover 2024
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%define sover 2025
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Summary: Versatile Object-oriented Toolkit for Coarse-graining Applications
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License: Apache-2.0
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Group: Productivity/Scientific/Chemistry
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URL: https://www.votca.org
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Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz
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# PATCH-FIX-UPSTREAM 1032.patch -- fix build with newer boost votca/votca#1032
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Patch0: 1032.patch
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BuildRequires: cmake >= 3.13
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BuildRequires: eigen3-devel
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@@ -195,10 +193,24 @@ This package contains the bash completion support for votca.
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sed -i '1s@env @@' \
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%{buildroot}/%{_datadir}/votca/scripts/inverse/{iie,cma_processor,table_smooth_at_cut_off}.py \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/LJ1-LJ2/imc/svd.py \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/spce/ibi*/spce.py
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%{buildroot}/%{_datadir}/votca/csg-tutorials/spce/ibi*/spce.py \
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%{buildroot}/%{_datadir}/votca/scripts/inverse/check_csg_xml.py
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sed -i '1s@/usr/bin/env .*perl@/usr/bin/perl@' \
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%{buildroot}/%{_datadir}/votca/scripts/inverse/*.pl
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sed -i '1s@/usr/bin/env .*bash@/bin/bash@' \
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%{buildroot}/%{_datadir}/votca/scripts/inverse/*.sh \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*/*.sh \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*.sh \
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%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*/*/*.sh \
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%{buildroot}/%{_bindir}/csg_{call,inverse}
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%if %{with_xtp}
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sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_* %{buildroot}/%{_datadir}/votca/xtp/benchmark/xtp_benchmark
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chmod +x %{buildroot}/%{_datadir}/votca/xtp-tutorials/pyxtp/scripts/run_*.py
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sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_* \
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%{buildroot}/%{_datadir}/votca/xtp/benchmark/xtp_benchmark \
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%{buildroot}/%{_datadir}/votca/xtp-tutorials/pyxtp/scripts/run_*.py
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sed -i '1s@/usr/bin/env .*bash@/bin/bash@' \
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%{buildroot}/%{_datadir}/votca/xtp-tutorials/clean_notebooks.sh
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%endif
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# Move bash completion file to correct location
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Reference in New Issue
Block a user