Script 'mail_helper' called by obssrc
Hello community,
here is the log from the commit of package votca for openSUSE:Factory checked
in at 2023-11-16 20:28:34
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/votca (Old)
and /work/SRC/openSUSE:Factory/.votca.new.2521 (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "votca"
Thu Nov 16 20:28:34 2023 rev:9 rq:1126770 version:2023
Changes:
--------
--- /work/SRC/openSUSE:Factory/votca/votca.changes 2023-11-14
21:42:48.084106495 +0100
+++ /work/SRC/openSUSE:Factory/.votca.new.2521/votca.changes 2023-11-16
20:28:36.876486616 +0100
@@ -1,0 +2,59 @@
+Thu Nov 16 04:24:41 UTC 2023 - Christoph Junghans <jungh...@votca.org>
+
+- 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])
+
+-------------------------------------------------------------------
Old:
----
1083.patch
votca-2022.1.tar.gz
New:
----
1093.patch
votca-2023.tar.gz
BETA DEBUG BEGIN:
Old:
- Drop 1083.patch - merged upstream
- Add 1093.patch from upstream to fix python shebang
BETA DEBUG END:
BETA DEBUG BEGIN:
New:- Drop 1083.patch - merged upstream
- Add 1093.patch from upstream to fix python shebang
- Update to 2023
BETA DEBUG END:
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ votca.spec ++++++
--- /var/tmp/diff_new_pack.PVbNTG/_old 2023-11-16 20:28:38.024528945 +0100
+++ /var/tmp/diff_new_pack.PVbNTG/_new 2023-11-16 20:28:38.028529092 +0100
@@ -25,17 +25,17 @@
%endif
Name: votca
-Version: 2022.1
+Version: 2023
Release: 0
%define uversion %{version}
-%define sover 2022
+%define sover 2023
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 1083.patch -- based on upsteam PR 1083, fix build with
boost-1.82
-Patch0: 1083.patch
+# PATCH-FIX-UPSTREAM 1093.patch -- fix python shebang
+Patch0: 1093.patch
BuildRequires: cmake >= 3.13
BuildRequires: eigen3-devel
@@ -196,7 +196,7 @@
%install
%cmake_install
-sed -i '1s@env @@' %{buildroot}/%{_bindir}/votca_{compare,help2doc} \
+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
@@ -207,7 +207,7 @@
# Move bash completion file to correct location
mkdir -p %{buildroot}%{_datadir}/bash_completion.d
-cp %{buildroot}%{_datadir}/votca/rc/csg-completion.bash
%{buildroot}%{_datadir}/bash_completion.d/votca
+cp %{__builddir}/csg/scripts/csg-completion.bash
%{buildroot}%{_datadir}/bash_completion.d/votca
%fdupes %{buildroot}%{_prefix}
++++++ 1083.patch -> 1093.patch ++++++
--- /work/SRC/openSUSE:Factory/votca/1083.patch 2023-11-14 21:42:48.072106050
+0100
+++ /work/SRC/openSUSE:Factory/.votca.new.2521/1093.patch 2023-11-16
20:28:36.388468623 +0100
@@ -1,44 +1,74 @@
-diff --git a/xtp/src/libxtp/calculators/kmclifetime.cc
b/xtp/src/libxtp/calculators/kmclifetime.cc
-index f6a1093ff..56730bce9 100644
---- a/xtp/src/libxtp/calculators/kmclifetime.cc
-+++ b/xtp/src/libxtp/calculators/kmclifetime.cc
-@@ -21,7 +21,7 @@
-
- // Third party includes
- #include <boost/format.hpp>
--#include <boost/progress.hpp>
-+#include <boost/timer/progress_display.hpp>
-
- // VOTCA includes
- #include <votca/tools/constants.h>
-@@ -290,7 +290,7 @@ void KMCLifetime::RunVSSM() {
-
- // determine where it will jump to
- ResetForbiddenlist(forbiddendests);
-- boost::progress_display progress(insertions_);
-+ boost::timer::progress_display progress(insertions_);
-
- while (true) {
- // LEVEL 2
-diff --git a/xtp/src/libxtp/calculators/neighborlist.cc
b/xtp/src/libxtp/calculators/neighborlist.cc
-index ce18af288..0b4bcc61b 100644
---- a/xtp/src/libxtp/calculators/neighborlist.cc
-+++ b/xtp/src/libxtp/calculators/neighborlist.cc
-@@ -17,7 +17,7 @@
-
- // Third party includes
- #include <boost/format.hpp>
--#include <boost/progress.hpp>
-+#include <boost/timer/progress_display.hpp>
-
- // Local private VOTCA includes
- #include "neighborlist.h"
-@@ -124,7 +124,7 @@ bool Neighborlist::Evaluate(Topology& top) {
-
- top.NBList().Cleanup();
-
-- boost::progress_display progress(segs.size());
-+ boost::timer::progress_display progress(segs.size());
- // cache approx sizes
- std::vector<double> approxsize = std::vector<double>(segs.size(), 0.0);
- #pragma omp parallel for
+From e1e568942fef46f63cfae0317a72f86cf4bddf46 Mon Sep 17 00:00:00 2001
+From: Christoph Junghans <jungh...@votca.org>
+Date: Wed, 15 Nov 2023 19:56:20 -0700
+Subject: [PATCH] py: fix all shebangs
+
+---
+ tools/scripts/extract_xml_metadata.py | 2 +-
+ xtp-tutorials/pyxtp/scripts/run_energy.py | 2 +-
+ xtp-tutorials/pyxtp/scripts/run_gradient.py | 2 +-
+ xtp-tutorials/pyxtp/scripts/run_mapchecker.py | 2 +-
+ xtp-tutorials/pyxtp/scripts/run_optimization.py | 2 +-
+ xtp/src/pyxtp/pyxtp/capture_standard_output.py | 2 +-
+ 6 files changed, 6 insertions(+), 6 deletions(-)
+
+diff --git a/tools/scripts/extract_xml_metadata.py
b/tools/scripts/extract_xml_metadata.py
+index 413fb81f07..fde43f5ec3 100755
+--- a/tools/scripts/extract_xml_metadata.py
++++ b/tools/scripts/extract_xml_metadata.py
+@@ -1,4 +1,4 @@
+-#!/usr/bin/env python
++#!/usr/bin/env python3
+ #
+ # Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
+ #
+diff --git a/xtp-tutorials/pyxtp/scripts/run_energy.py
b/xtp-tutorials/pyxtp/scripts/run_energy.py
+index bf585b91e8..dbc8d2b9d0 100644
+--- a/xtp-tutorials/pyxtp/scripts/run_energy.py
++++ b/xtp-tutorials/pyxtp/scripts/run_energy.py
+@@ -1,4 +1,4 @@
+-#!/usr/bin/env python
++#!/usr/bin/env python3
+ """Example to compute energies using XTP."""
+ from pyxtp import xtp, Visualization
+ from ase import Atoms
+diff --git a/xtp-tutorials/pyxtp/scripts/run_gradient.py
b/xtp-tutorials/pyxtp/scripts/run_gradient.py
+index 30bfbf0472..16aa6c8730 100644
+--- a/xtp-tutorials/pyxtp/scripts/run_gradient.py
++++ b/xtp-tutorials/pyxtp/scripts/run_gradient.py
+@@ -1,4 +1,4 @@
+-#!/usr/bin/env python
++#!/usr/bin/env python3
+ """Example to perform a gradient calculation."""
+ from pyxtp import xtp
+ from ase import Atoms
+diff --git a/xtp-tutorials/pyxtp/scripts/run_mapchecker.py
b/xtp-tutorials/pyxtp/scripts/run_mapchecker.py
+index 41db246465..f53783ce68 100755
+--- a/xtp-tutorials/pyxtp/scripts/run_mapchecker.py
++++ b/xtp-tutorials/pyxtp/scripts/run_mapchecker.py
+@@ -1,4 +1,4 @@
+-#!/usr/bin/env python
++#!/usr/bin/env python3
+ """Examples to show xtp_binds usage."""
+ from pyxtp import xtp_binds
+ from pathlib import Path
+diff --git a/xtp-tutorials/pyxtp/scripts/run_optimization.py
b/xtp-tutorials/pyxtp/scripts/run_optimization.py
+index 3a624e35b5..c4301b43af 100644
+--- a/xtp-tutorials/pyxtp/scripts/run_optimization.py
++++ b/xtp-tutorials/pyxtp/scripts/run_optimization.py
+@@ -1,4 +1,4 @@
+-#!/usr/bin/env python
++#!/usr/bin/env python3
+ """Example to optimize the geometry of CO"""
+ from pyxtp import xtp
+ from ase.io import write
+diff --git a/xtp/src/pyxtp/pyxtp/capture_standard_output.py
b/xtp/src/pyxtp/pyxtp/capture_standard_output.py
+index 5cc5e14c2d..ec5514ac33 100644
+--- a/xtp/src/pyxtp/pyxtp/capture_standard_output.py
++++ b/xtp/src/pyxtp/pyxtp/capture_standard_output.py
+@@ -1,4 +1,4 @@
+-#!/usr/bin/env python
++#!/usr/bin/env python3
+ """Examples to show xtp_binds usage."""
+ import io
+ from contextlib import redirect_stdout
++++++ votca-2022.1.tar.gz -> votca-2023.tar.gz ++++++
/work/SRC/openSUSE:Factory/votca/votca-2022.1.tar.gz
/work/SRC/openSUSE:Factory/.votca.new.2521/votca-2023.tar.gz differ: char 13,
line 1
