Merge pull request #21432 from sassy-crick/20240917164105_new_pr_CRES…

…T212

{chem}[gfbf/2023b] CREST v2.12

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'

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 
+