pool/votca
SHA256
4
0
Fork 1
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Accepting request 1141606 from home:cjunghans:branches:science

Browse Source 
- 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
This commit is contained in:
Christoph Junghans 2024-01-25 22:21:44 +00:00 committed by Git OBS Bridge
parent 5c2d47c868
commit 6ffee21246
5 changed files with 21 additions and 83 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

74
1093.patch
View File

@ -1,74 +0,0 @@
From e1e568942fef46f63cfae0317a72f86cf4bddf46 Mon Sep 17 00:00:00 2001
From: Christoph Junghans <junghans@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

3
votca-2023.tar.gz
View File

@ -1,3 +0,0 @@
version https://git-lfs.github.com/spec/v1
oid sha256:ac78d2eb5a6694b76878d2ab1ec86bb161765143a447cc23905cdcb2bb6743be
size 38975119

3
votca-2024.tar.gz Normal file
View File

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

15
votca.changes
View File

@ -1,3 +1,18 @@
-------------------------------------------------------------------
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], #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>

9
votca.spec
View File

@ -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