{tools}[foss/2021b] optking v0.2.1 w/ Python 3.9.6

easybuild/easyconfigs/o/optking/optking-0.2.1-foss-2021b.eb

@@ -0,0 +1,41 @@
+# J. Sassmannshausen (Imperial College London/UK)
+
+easyblock = 'PythonBundle'
+
+name = 'optking'
+version = '0.2.1'
+
+homepage = 'https://github.com/psi-rking/optking'
+description = """optking (also known as pyoptking) is a rewrite of the 
+c++ optking module in psi4. This rewrite was undertaken to enable future 
+development and for use with recent interoperability efforts (e.g. 
+MolSSI QCArchive and QCDB). optking is focused on optimization of 
+molecular geometries: finding minima, transition states, and reaction 
+paths. Current work is focused especially on expanding the reaction path methods."""
+
+toolchain = {'name': 'foss', 'version': '2021b'}
+
+builddependencies = [
+    ('pytest', '7.1.3'),
+]
+
+dependencies = [
+    ('Python', '3.9.6'),
+    ('SciPy-bundle', '2021.10'),
+    ('qcengine', '0.26.0'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    (name, version, {
+        'source_urls': ['https://github.com/psi-rking/optking/archive'],
+        'sources':  ['%(version)s.tar.gz'],
+        'checksums': ['1076af33946f071edd86baf0d359b153c37bce54b6c143d286ba5559632c50b5'],
+    }),
+]
+
+sanity_check_commands = ['pytest --pyargs qcengine &> /dev/null']
+
+moduleclass = 'tools'