diff --git a/easybuild/easyconfigs/c/CREST/CREST-2.12-gfbf-2023b.eb b/easybuild/easyconfigs/c/CREST/CREST-2.12-gfbf-2023b.eb new file mode 100644 index 00000000000..87ae95876bf --- /dev/null +++ b/easybuild/easyconfigs/c/CREST/CREST-2.12-gfbf-2023b.eb @@ -0,0 +1,44 @@ +# Author: Jasper Grimm (UoY) +# Update to 2.12: +# Author: J. Sassmannshausen (Imperial College London) + +easyblock = 'CMakeMake' + +name = 'CREST' +version = '2.12' + +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': '2023b'} + +github_account = 'grimme-lab' +source_urls = [GITHUB_LOWER_SOURCE] +sources = ['v%(version)s.tar.gz'] +patches = ['CREST-2.12-longline.patch'] +checksums = [ + {'v2.12.tar.gz': '390f0ac0aedafbd6bb75974fcffefe7e0232ad6c4ea0ab4f1a77e656a3ce263d'}, + {'CREST-2.12-longline.patch': '596ca2bcce3bbdfe99a3849934f41b388fb763a4898240091593b9b6a454fea9'}, +] + +builddependencies = [('CMake', '3.27.6')] + +dependencies = [('xtb', '6.7.1')] # required to run the program + +# Simple test command just to check if the program is working: +test_cmd = 'export PATH=%(builddir)s/easybuild_obj:$PATH && ' +test_cmd += 'cd %(builddir)s/%(namelower)s-%(version)s/examples/expl-0/ && ./run.sh ' + +sanity_check_paths = { + 'files': ['bin/%s' % name.lower()], + 'dirs': [], +} + +sanity_check_commands = ["crest -h", "crest --cite"] + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/c/CREST/CREST-2.12-longline.patch b/easybuild/easyconfigs/c/CREST/CREST-2.12-longline.patch new file mode 100644 index 00000000000..c3b84785f5f --- /dev/null +++ b/easybuild/easyconfigs/c/CREST/CREST-2.12-longline.patch @@ -0,0 +1,16 @@ +Dealing with a long line, which gfortran does not like +Author: J. Sassmannshausen (Imperial College London/UK) +diff --git a/crest-2.12.orig/src/qcg/solvtool.f90 b/crest-2.12/src/qcg/solvtool.f90 +index cec514c..f38b576 100644 +--- a/crest-2.12.orig/src/qcg/solvtool.f90 ++++ b/crest-2.12/src/qcg/solvtool.f90 +@@ -3158,7 +3158,8 @@ subroutine check_prog_path_iff(env) + str=trim(str) + open(unit=27, file=str, iostat=ios) + read(27,'(a)',iostat=ios) path +- if(ios .ne. 0) error stop 'No xtb-IFF found. This is currently required for QCG and available at https:/github.com/grimme-lab/xtbiff/releases/tag/v1.1' ++ if(ios .ne. 0) error stop 'No xtb-IFF found. This is currently required for QCG and available at & ++ https:/github.com/grimme-lab/xtbiff/releases/tag/v1.1' + + end subroutine check_prog_path_iff +