From 6ffee21246f72fa19f4cabddc72e5efc0b59ac2fad7ce22e123854383d46743e Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 25 Jan 2024 22:21:44 +0000 Subject: [PATCH] Accepting request 1141606 from home:cjunghans:branches:science - 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], #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 OBS-URL: https://build.opensuse.org/request/show/1141606 OBS-URL: https://build.opensuse.org/package/show/science/votca?expand=0&rev=21 --- 1093.patch | 74 ----------------------------------------------- votca-2023.tar.gz | 3 -- votca-2024.tar.gz | 3 ++ votca.changes | 15 ++++++++++ votca.spec | 9 ++---- 5 files changed, 21 insertions(+), 83 deletions(-) delete mode 100644 1093.patch delete mode 100644 votca-2023.tar.gz create mode 100644 votca-2024.tar.gz diff --git a/1093.patch b/1093.patch deleted file mode 100644 index 53e309c..0000000 --- a/1093.patch +++ /dev/null @@ -1,74 +0,0 @@ -From e1e568942fef46f63cfae0317a72f86cf4bddf46 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans -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 diff --git a/votca-2023.tar.gz b/votca-2023.tar.gz deleted file mode 100644 index 50134c0..0000000 --- a/votca-2023.tar.gz +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:ac78d2eb5a6694b76878d2ab1ec86bb161765143a447cc23905cdcb2bb6743be -size 38975119 diff --git a/votca-2024.tar.gz b/votca-2024.tar.gz new file mode 100644 index 0000000..dc83fc0 --- /dev/null +++ b/votca-2024.tar.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be1f8ad3de2ce86f0c01014aa5358c181f128a847bc4508ba0a4bffd5c82a1cf +size 38976012 diff --git a/votca.changes b/votca.changes index b271399..7c92127 100644 --- a/votca.changes +++ b/votca.changes @@ -1,3 +1,18 @@ +------------------------------------------------------------------- +Thu Jan 25 14:33:26 UTC 2024 - Christoph Junghans + +- 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], #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 diff --git a/votca.spec b/votca.spec index 656df1c..2d1b974 100644 --- a/votca.spec +++ b/votca.spec @@ -25,17 +25,15 @@ %endif Name: votca -Version: 2023 +Version: 2024 Release: 0 %define uversion %{version} -%define sover 2023 +%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 1093.patch -- fix python shebang -Patch0: 1093.patch BuildRequires: cmake >= 3.13 BuildRequires: eigen3-devel @@ -180,8 +178,7 @@ Provides: votca-csg-bash = %version-%release This package contains the bash completion support for votca. %prep -%setup -n %{name}-%{uversion} -q -%patch 0 -p1 +%autosetup -n %{name}-%{uversion} %build %setup_openmpi