From 061d4d869ca2aa5ae02334da5c196a5329157be4 Mon Sep 17 00:00:00 2001
From: WilleBell <cintiawillemyns@gmail.com>
Date: Thu, 4 Apr 2024 14:48:04 +0200
Subject: [PATCH 1/3] adding easyconfigs: CREST-20240319-gfbf-2023a.eb

---
 .../c/CREST/CREST-20240319-gfbf-2023a.eb      | 44 +++++++++++++++++++
 1 file changed, 44 insertions(+)
 create mode 100644 easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb

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..cea4f08be77
--- /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 = ['2928a8af03aea02422859dfc7cb0b563a19d428e2383954f05786ec77474aff1']
+
+builddependencies = [('CMake', '3.26.3')]
+
+dependencies = [('xtb', '6.7.0')]  # required to run the program
+
+# Simple test command just to check if the program is working:
+test_cmd = 'export PATH=%(builddir)s/%(namelower)s:$PATH && '
+test_cmd += 'cd %(builddir)s/%(namelower)s/examples/expl-0/ && ./run.sh '
+
+sanity_check_paths = {
+    'files': ['bin/%s' % name.lower()],
+    'dirs': [],
+}
+
+sanity_check_commands = ["crest -h", "crest --cite"]
+
+moduleclass = 'chem'

From 67c03cfa5cadbebc222651553d4b8a7accad681f Mon Sep 17 00:00:00 2001
From: Cintia Willemyns <115622907+WilleBell@users.noreply.github.com>
Date: Thu, 4 Apr 2024 15:59:05 +0200
Subject: [PATCH 2/3] Update CREST-20240319-gfbf-2023a.eb

downgrade xtb to toolchain's version
---
 easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb b/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb
index cea4f08be77..ace97e25c9c 100644
--- a/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb
+++ b/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb
@@ -28,7 +28,7 @@ checksums = ['2928a8af03aea02422859dfc7cb0b563a19d428e2383954f05786ec77474aff1']
 
 builddependencies = [('CMake', '3.26.3')]
 
-dependencies = [('xtb', '6.7.0')]  # required to run the program
+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:$PATH && '

From 664bb8918b673586c0ac295d66ead86ffb5a95be Mon Sep 17 00:00:00 2001
From: WilleBell <cintiawillemyns@gmail.com>
Date: Thu, 4 Apr 2024 18:12:06 +0200
Subject: [PATCH 3/3] fix new checksum

---
 easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb b/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb
index ace97e25c9c..7649571fc62 100644
--- a/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb
+++ b/easybuild/easyconfigs/c/CREST/CREST-20240319-gfbf-2023a.eb
@@ -24,15 +24,15 @@ 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 = ['2928a8af03aea02422859dfc7cb0b563a19d428e2383954f05786ec77474aff1']
+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:$PATH && '
-test_cmd += 'cd %(builddir)s/%(namelower)s/examples/expl-0/ && ./run.sh '
+test_cmd = 'export PATH=%%(builddir)s/%%(namelower)s-%s:$PATH && ' % _commit
+test_cmd += 'cd %%(builddir)s/%%(namelower)s-%s/examples/expl-0/ && ./run.sh ' % _commit
 
 sanity_check_paths = {
     'files': ['bin/%s' % name.lower()],