{chem}[foss/2023a] CREST v3.0.2

easybuild/easyconfigs/c/CREST/CREST-3.0.2-foss-2023a.eb

@@ -0,0 +1,47 @@
+easyblock = 'CMakeMake'
+
+name = 'CREST'
+version = '3.0.2'
+
+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': 'foss', 'version': '2023a'}
+toolchainopts = {'opt': True}
+
+sources = [{
+ 'filename': SOURCE_TAR_GZ,
+ 'git_config': {
+ 'url': 'https://github.com/crest-lab',
+ 'repo_name': 'crest',
+ 'tag': 'v%s' % version,
+ 'recursive': True,
+ },
+}]
+checksums = [None]
+
+builddependencies = [('CMake', '3.26.3')]
+
+dependencies = [
+ ('dftd4', '3.7.0'),
+ ('mctc-lib', '0.3.1'),
+ ('mstore', '0.3.0'),
+ ('multicharge', '0.3.0'),
+ ('xtb', '6.6.1'),
+]
+
+runtest = "test"
+
+sanity_check_paths = {
+ 'files': ['bin/%(namelower)s'],
+ 'dirs': [],
+}
+
+sanity_check_commands = ["crest -h", "crest --cite"]
+
+moduleclass = 'chem'