From dda2ac998074a4df3d42a2874cf45a6349e3b570 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Tue, 28 Nov 2023 10:59:01 +0100
Subject: [PATCH] Update module versions
This updates the module versions to match the versions we currently use
for the OST module on sciCORE.
---
.gitlab-ci.yml | 28 ++++++++++++++--------------
build_configs/buildconfig_bc2 | 12 ++++++------
modules/doc/install.rst | 20 ++++++++++----------
3 files changed, 30 insertions(+), 30 deletions(-)
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index dad656011..dd0db33e6 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -25,21 +25,21 @@ test:centos7.3:
- ln -s /export/soft/modules/centos7/generic/all /scicore/soft/modules
- source /export/soft/lua_lmod/centos7/lmod/lmod/init/bash
- module use /scicore/soft/modules/all
- - module load foss/2018b
- - module load CMake/3.12.1-GCCcore-7.3.0
- - module load Python/3.6.6-foss-2018b
- - module load Eigen/3.3.1
- - module load Boost/1.68.0-foss-2018b-Python-3.6.6
- - module load LibTIFF/.4.0.9-GCCcore-7.3.0
- - module load libpng/.1.6.34-GCCcore-7.3.0
- - module load HH-suite/3.2.0-foss-2018b-Boost-1.68.0-Python-3.6.6
- - module load Perl/5.28.0-GCCcore-7.3.0
- - module load OpenMM/7.1.1-foss-2018b-Python-3.6.6
- - module load SQLite/3.24.0-GCCcore-7.3.0
- - module load dssp/2.2.1-foss-2018b-Boost-1.68.0-Python-3.6.6
+ - module load foss/2021a
+ - module load CMake/3.23.1-GCCcore-10.3.0
+ - module load Python/3.9.5-GCCcore-10.3.0
+ - module load Eigen/3.4.0-GCCcore-10.3.0
+ - module load Boost.Python/1.76.0-GCC-10.3.0
+ - module load LibTIFF/.4.2.0-GCCcore-10.3.0
+ - module load libpng/.1.6.37-GCCcore-10.3.0
+ - module load HH-suite/3.2.0-gompi-2021a
+ - *module load Perl/5.28.0-GCCcore-7.3.0
+ - module load OpenMM/7.7.0-foss-2021a
+ - module load SQLite/3.35.4-GCCcore-10.3.0
+ - module load dssp/2.2.1-foss-2021a
- module load msms/2.6.1-linux-x86_64
- - module load ClustalW2/2.1-foss-2018b
- - module load networkx/2.5.1-foss-2018b-Python-3.6.6
+ - module load ClustalW2/2.1-foss-2021a
+ - module load networkx/2.5.1-foss-2021a
- echo "... done running centos7.3 'before_script'."
script:
- echo "Testing on CentOS 7..."
diff --git a/build_configs/buildconfig_bc2 b/build_configs/buildconfig_bc2
index ba34013b3..42476e88d 100644
--- a/build_configs/buildconfig_bc2
+++ b/build_configs/buildconfig_bc2
@@ -1,8 +1,8 @@
-set(FFTW_INCLUDE_PATH "/scicore/soft/apps/FFTW/3.3.8-gompi-2018b/include/" CACHE PATH "")
-set(FFTW_LIBRARY "/scicore/soft/apps/FFTW/3.3.8-gompi-2018b/lib/libfftw3f.a" CACHE PATH "")
-set(Python_ROOT_DIR "/scicore/soft/apps/Python/3.6.6-foss-2018" CACHE PATH "")
-set(EIGEN3_INCLUDE_DIR "/scicore/soft/apps/Eigen/3.3.1/include/Eigen" CACHE PATH "")
-set(BOOST_ROOT "/scicore/soft/apps/Boost/1.68.0-foss-2018b-Python-3.6.6" CACHE PATH "")
+set(FFTW_INCLUDE_PATH "/scicore/soft/apps/FFTW/3.3.9-gompi-2021a/include/" CACHE PATH "")
+set(FFTW_LIBRARY "/scicore/soft/apps/FFTW/3.3.9-gompi-2021a/lib/libfftw3f.a" CACHE PATH "")
+set(Python_ROOT_DIR "/scicore/soft/apps/Python/3.3.9-gompi-2021a" CACHE PATH "")
+set(EIGEN3_INCLUDE_DIR "/scicore/soft/apps/Eigen/3.4.0-GCCcore-10.3.0/include/Eigen" CACHE PATH "")
+set(BOOST_ROOT "/scicore/soft/apps/Boost/1.76.0-GCC-10.3.0" CACHE PATH "")
set(QT_QMAKE_EXECUTABLE "/usr/bin/qmake-qt5" CACHE PATH "")
-set(COMPOUND_LIB "/scicore/home/schwede/GROUP/OpenStructure/ChemLib/1.8/compounds.chemlib" CACHE PATH "")
+set(COMPOUND_LIB "/scicore/home/schwede/GROUP/OpenStructure/ChemLib/2.6/compounds.chemlib" CACHE PATH "")
set (CMAKE_BUILD_TYPE "Release" CACHE PATH "")
diff --git a/modules/doc/install.rst b/modules/doc/install.rst
index dd4d4d5e1..2f5470c56 100644
--- a/modules/doc/install.rst
+++ b/modules/doc/install.rst
@@ -27,21 +27,21 @@ Installing the Dependencies
OpenStructure requires a C++11 enabled compiler (e.g. recent gcc/clang) and uses
a bunch of open-source libraries. If you haven't already installed them, please
-install them now! Where appropriate, the minimally required version is given in
+install them now! Where appropriate, the preferred version is given in
parentheses.
-* `CMake <http://cmake.org>`_ (3.12.1)
-* `Python3 <http://python.org>`_ (3.6)
-* `Boost <http://boost.org>`_ (1.68)
+* `CMake <http://cmake.org>`_ (3.23.1)
+* `Python3 <http://python.org>`_ (3.9.5)
+* `Boost <http://boost.org>`_ (1.76.0)
* `zlib <https://zlib.net/>`_ (usually comes with Boost or system)
-* `Eigen3 <http://eigen.tuxfamily.org>`_ (3.3.1)
-* `SQLite3 <https://www3.sqlite.org>`_ (3.24.0)
-* `FFTW3 <http://fftw.org>`_. By default, OpenStructure is compiled with single
+* `Eigen3 <http://eigen.tuxfamily.org>`_ (3.4.0)
+* `SQLite3 <https://www3.sqlite.org>`_ (3.35.4)
+* `FFTW3 <http://fftw.org>`_ (3.3.9). By default, OpenStructure is compiled with single
precision and thus also requires FFTW to be compiled with single precision.
Most platforms offer this as a second package. If you are compiling manually,
use the `--enable-single` option.
-* `libtiff <http://www.libtiff.org>`_
-* `libpng <http://www.libpng.org>`_ (also needed for GUI)
+* `libtiff <http://www.libtiff.org>`_ (4.2.0)
+* `libpng <http://www.libpng.org>`_ (1.6.37, also needed for GUI)
If you would like to use the info module, also install:
@@ -55,7 +55,7 @@ If you would like to use the graphical user interface (GUI), also install:
If you would like to use the :mod:`molecular mechanics <ost.mol.mm>` module:
-* `OpenMM <https://simtk.org/home/openmm>`_ (7.1)
+* `OpenMM <https://simtk.org/home/openmm>`_ (7.7.0)
We do not provide backwards compatibility to Python 2.7. The last
release supporting Python 2.7 is 1.11.0.
--
GitLab