diff --git a/easybuild/easyconfigs/a/APOST3D/APOST3D-20240527-intel-compilers-2023.1.0.eb b/easybuild/easyconfigs/a/APOST3D/APOST3D-20240527-intel-compilers-2023.1.0.eb new file mode 100644 index 00000000000..c5c4c40ac5b --- /dev/null +++ b/easybuild/easyconfigs/a/APOST3D/APOST3D-20240527-intel-compilers-2023.1.0.eb @@ -0,0 +1,51 @@ +easyblock = 'CmdCp' + +name = 'APOST3D' +version = '20240527' +local_commit = 'e06c8b0' + +description = """ +Open-source APOST-3D software features a large number of wavefunction analysis tools developed +over the past 20 years, aiming at connecting classical chemical concepts with the electronic +structure of molecules. APOST-3D relies on the identification of the atom in the molecule +(AIM), and several analysis tools are implemented in the most general way so that they can be +used in combination with any chosen AIM. +A Fortran-based code developed at the Universitat de Girona (UdG) by P. Salvador and collaborators. +""" +homepage = 'https://github.com/mgimferrer/APOST3D' + +toolchain = {'name': 'intel-compilers', 'version': '2023.1.0'} + +builddependencies = [ + ('make', '4.4.1'), +] + +source_urls = ['https://github.com/mgimferrer/APOST3D/archive'] +sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['1eb9a0f97b4dd135b782b96cadc37b3acfc27c69521cf3aab6cc10d4fc9292af'] + +local_cmds = ' export APOST3D_PATH=%(start_dir)s && ' +# Compile provided Libxc version 4.2.3 +# (it is not possible to couple APOST-3D with newer Libxc libraries): +local_cmds += 'bash compile_libxc.sh && ' +# Compile +local_cmds += 'make -f Makefile_profgen && ' +# Run test calculations on single-processor: +local_cmds += 'bash compiler-runtest && ' +# Recompile using info geneated in previous step +local_cmds += 'make -f Makefile_profuse && ' +# Run test calculations in parallel: +local_cmds += 'bash compiler-runtest2' + +cmds_map = [('.*', local_cmds)] + +local_bin_files = ['apost3d', 'apost3d-eos', 'eos_aom'] + +files_to_copy = [(local_bin_files, 'bin')] + +sanity_check_paths = { + 'files': ['bin/%s' % f for f in local_bin_files], + 'dirs': [''], +} + +moduleclass = 'chem'