diff --git a/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb b/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb new file mode 100644 index 00000000000..7649571fc62 --- /dev/null +++ b/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb @@ -0,0 +1,44 @@ +# Author: Jasper Grimm (UoY) +# Update to 2.12: +# Author: J. Sassmannshausen (Imperial College London) + +easyblock = 'CMakeMake' + +name = 'CREST' +version = '20240319' +_commit = '2719412edf8bb606cebdd4cd6bbb4cdbd249e1e5' + +homepage = 'https://xtb-docs.readthedocs.io/en/latest/crest.html' +description = """CREST is an utility/driver program for the xtb program. Originally it was designed + as conformer sampling program, hence the abbreviation Conformer–Rotamer Ensemble Sampling Tool, + but now offers also some utility functions for calculations with the GFNn–xTB methods. Generally + the program functions as an IO based OMP scheduler (i.e., calculations are performed by the xtb + program) and tool for the creation and analysation of structure ensembles. +""" + +toolchain = {'name': 'gfbf', 'version': '2023a'} +toolchainopts = {'opt': True, 'optarch': True, 'extra_fflags': '-ffree-line-length-none'} + +separate_build_dir = False + +github_account = 'grimme-lab' +source_urls = [GITHUB_LOWER_SOURCE] +sources = [{'download_filename': '%s.tar.gz' % _commit, 'filename': SOURCE_TAR_GZ}] +checksums = ['770b7ca72bc47bc4e1ffd8ca56566df7b03f4d3b702b04ec6b83bad9a125884d'] + +builddependencies = [('CMake', '3.26.3')] + +dependencies = [('xtb', '6.6.1')] # required to run the program + +# Simple test command just to check if the program is working: +test_cmd = 'export PATH=%%(builddir)s/%%(namelower)s-%s:$PATH && ' % _commit +test_cmd += 'cd %%(builddir)s/%%(namelower)s-%s/examples/expl-0/ && ./run.sh ' % _commit + +sanity_check_paths = { + 'files': ['bin/%s' % name.lower()], + 'dirs': [], +} + +sanity_check_commands = ["crest -h", "crest --cite"] + +moduleclass = 'chem'