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Code Pull Requests Activity

- Drop 1032.patch, merged upstream

Browse Source 
- Update to v2024.1
  - csg_reupdate: remove commented out dosteep ([gh#votca/votca#1103])
  - CI: drop gmx2023, add gmx2024 ([gh#votca/votca#1106])
  - new option to ignore segment types in KMC ([gh#votca/votca#1105])
  - fixed dftcoupling option path ([gh#votca/votca#1107])
  - cmake: fix MKL detection ([gh#votca/votca#1110])
  - cmake: handover GMX options transparently ([gh#votca/votca#1108])
  - CI: Switch Intel build to Ubuntu ([gh#votca/votca#1111])
  - CI: update GitHub actions ([gh#votca/votca#1112])
  - Fix Python print in hoomd tutorial ([gh#votca/votca#1118])
  - CI: fix warnings ([gh#votca/votca#1119], [gh#votca/votca#1122],
    [gh#votca/votca#1130], [gh#votca/votca#1138])
  - votca_help2doc: fix python warnings ([gh#votca/votca#1121])
  - Fix build with boost-1.85.0 ([gh#votca/votca#1123])
  - make some interpreters explicit  ([gh#votca/votca#1125],
    [gh#votca/votca#1129])
  - cmake: update hdf5 detection for cmake hdf5 ([gh#votca/votca#1126],
    [gh#votca/votca#1127])
  - scripts: use sed in posix way ([gh#votca/votca#1128])
  - add CI on FreeBSD ([gh#votca/votca#1124])
  - Fix Sphinx build ([gh#votca/votca#1131])
  - add CONTRIBUTING.md ([gh#votca/votca#1133])
  - csg_table fix ([gh#votca/votca#1134])
  - Added v2024 JOSS paper and link to older pubs ([gh#votca/votca#1132])
  - DFT and GW-BSE theory section in manual ([gh#votca/votca#1135])
  - add rate theory part to XTP manual section ([gh#votca/votca#1136])
  - adding transport model section to XTP manual ([gh#votca/votca#1137])
  - switching optimizer in XTP tutorial ([gh#votca/votca#1139],
    [gh#votca/votca#1140])
  - csg-tutorials: auto-detect gmx binary ([gh#votca/votca#1144])
  - add crest documentation ([gh#votca/votca#1145])

OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=27
This commit is contained in:
Christoph Junghans 2024-07-20 23:44:51 +00:00 committed by Git OBS Bridge
parent 07b2b69f76
commit e8f938c5ac
5 changed files with 60 additions and 44 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

35
1032.patch
View File

@ -1,35 +0,0 @@
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>

3
votca-2024.1.tar.gz Normal file
View File

@ -0,0 +1,3 @@
version https://git-lfs.github.com/spec/v1
oid sha256:74d447f976a7d5c05ec65ab99f52b75379cafa3b40b8bc3b9b328f8402bc53dc
size 41326889

3
votca-2024.tar.gz
View File

@ -1,3 +0,0 @@
version https://git-lfs.github.com/spec/v1
oid sha256:be1f8ad3de2ce86f0c01014aa5358c181f128a847bc4508ba0a4bffd5c82a1cf
size 38976012

36
votca.changes
View File

@ -1,3 +1,39 @@
-------------------------------------------------------------------
Sat Jul 20 15:06:44 UTC 2024 - Christoph Junghans <junghans@votca.org>
- Drop 1032.patch, merged upstream
- Update to v2024.1
- csg_reupdate: remove commented out dosteep ([gh#votca/votca#1103])
- CI: drop gmx2023, add gmx2024 ([gh#votca/votca#1106])
- new option to ignore segment types in KMC ([gh#votca/votca#1105])
- fixed dftcoupling option path ([gh#votca/votca#1107])
- cmake: fix MKL detection ([gh#votca/votca#1110])
- cmake: handover GMX options transparently ([gh#votca/votca#1108])
- CI: Switch Intel build to Ubuntu ([gh#votca/votca#1111])
- CI: update GitHub actions ([gh#votca/votca#1112])
- Fix Python print in hoomd tutorial ([gh#votca/votca#1118])
- CI: fix warnings ([gh#votca/votca#1119], [gh#votca/votca#1122],
[gh#votca/votca#1130], [gh#votca/votca#1138])
- votca_help2doc: fix python warnings ([gh#votca/votca#1121])
- Fix build with boost-1.85.0 ([gh#votca/votca#1123])
- make some interpreters explicit ([gh#votca/votca#1125],
[gh#votca/votca#1129])
- cmake: update hdf5 detection for cmake hdf5 ([gh#votca/votca#1126],
[gh#votca/votca#1127])
- scripts: use sed in posix way ([gh#votca/votca#1128])
- add CI on FreeBSD ([gh#votca/votca#1124])
- Fix Sphinx build ([gh#votca/votca#1131])
- add CONTRIBUTING.md ([gh#votca/votca#1133])
- csg_table fix ([gh#votca/votca#1134])
- Added v2024 JOSS paper and link to older pubs ([gh#votca/votca#1132])
- DFT and GW-BSE theory section in manual ([gh#votca/votca#1135])
- add rate theory part to XTP manual section ([gh#votca/votca#1136])
- adding transport model section to XTP manual ([gh#votca/votca#1137])
- switching optimizer in XTP tutorial ([gh#votca/votca#1139],
[gh#votca/votca#1140])
- csg-tutorials: auto-detect gmx binary ([gh#votca/votca#1144])
- add crest documentation ([gh#votca/votca#1145])
-------------------------------------------------------------------
Mon Jun 3 21:40:05 UTC 2024 - Christoph Junghans <junghans@votca.org>

27
votca.spec
View File

@ -1,7 +1,7 @@
#
# spec file for package votca
#
# Copyright (c) 2022 SUSE LLC
# Copyright (c) 2022-2024 SUSE LLC
# Copyright (c) 2021-2022 Christoph Junghans
#
# All modifications and additions to the file contributed by third parties
@ -25,7 +25,7 @@
%endif
Name: votca
Version: 2024
Version: 2024.1
Release: 0
%define uversion %{version}
%define sover 2024
@ -34,8 +34,6 @@ 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
@ -195,10 +193,27 @@ This package contains the bash completion support for votca.
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
%{buildroot}/%{_datadir}/votca/csg-tutorials/spce/ibi*/spce.py \
%{buildroot}/%{_datadir}/votca/scripts/inverse/check_csg_xml.py
sed -i '1s@/usr/bin/env .*perl@/usr/bin/perl@' \
%{buildroot}/%{_datadir}/votca/scripts/inverse/*.pl
sed -i '1s@/usr/bin/env .*bash@/bin/bash@' \
%{buildroot}/%{_datadir}/votca/scripts/inverse/*.sh \
%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*/*.sh \
%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*.sh \
%{buildroot}/%{_datadir}/votca/csg-tutorials/*/*/*/*.sh \
%{buildroot}/%{_bindir}/csg_{call,inverse}
# fixed in next release
chmod +x %{buildroot}/%{_datadir}/votca/csg-tutorials/spce/ibi_espressopp/spce.py
%if %{with_xtp}
sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_* %{buildroot}/%{_datadir}/votca/xtp/benchmark/xtp_benchmark
chmod +x %{buildroot}/%{_datadir}/votca/xtp-tutorials/pyxtp/scripts/run_*.py
sed -i '1s@env @@' %{buildroot}/%{_bindir}/xtp_* \
%{buildroot}/%{_datadir}/votca/xtp/benchmark/xtp_benchmark \
%{buildroot}/%{_datadir}/votca/xtp-tutorials/pyxtp/scripts/run_*.py
sed -i '1s@/usr/bin/env .*bash@/bin/bash@' \
%{buildroot}/%{_datadir}/votca/xtp-tutorials/clean_notebooks.sh
%endif
# Move bash completion file to correct location