Merge pull request #12282 from boegel/20210225164142_new_pr_MDTraj195

{chem}[foss/2020b,intel/2020b] MDTraj v1.9.5 w/ Python 3.8.6

easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-foss-2020b.eb

@@ -0,0 +1,45 @@
+# Updated: Pavel Grochal (INUITS)
+
+easyblock = 'PythonBundle'
+
+name = 'MDTraj'
+version = '1.9.5'
+
+homepage = 'https://mdtraj.org'
+description = "Read, write and analyze MD trajectories with only a few lines of Python code."
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+toolchainopts = {'openmp': True}
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('zlib', '1.2.11'),
+]
+
+use_pip = True
+exts_default_options = {'source_urls': [PYPI_SOURCE]}
+
+exts_list = [
+    ('astor', '0.8.1', {
+        'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'],
+    }),
+    ('pymbar', '3.0.5', {
+        'checksums': ['b079a7d0b9fbc8a92850277b664bb582991ef5ac399b3607e695569148f6c784'],
+    }),
+    # must be astunparse < 1.6.3 with Python 3.8, see https://github.com/mdtraj/mdtraj/pull/1621
+    ('astunparse', '1.6.2', {
+        'checksums': ['dab3e426715373fd76cd08bb1abe64b550f5aa494cf1e32384f26fd60961eb67'],
+    }),
+    ('mdtraj', version, {
+        'checksums': ['f22c28c9dd51aa0f8692078dd3c2c7a338a7ca27cbd9aaeb669a60361e95adc4'],
+    }),
+]
+
+# The unit tests of MDTraj are a pain to get to work: they require
+# a massive number of extra dependencies. See
+# https://github.com/mdtraj/mdtraj/blob/master/devtools/conda-recipe/meta.yaml
+
+sanity_pip_check = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/m/MDTraj/MDTraj-1.9.5-intel-2020b.eb

@@ -0,0 +1,45 @@
+# Updated: Pavel Grochal (INUITS)
+
+easyblock = 'PythonBundle'
+
+name = 'MDTraj'
+version = '1.9.5'
+
+homepage = 'https://mdtraj.org'
+description = "Read, write and analyze MD trajectories with only a few lines of Python code."
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'openmp': True}
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('zlib', '1.2.11'),
+]
+
+use_pip = True
+exts_default_options = {'source_urls': [PYPI_SOURCE]}
+
+exts_list = [
+    ('astor', '0.8.1', {
+        'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'],
+    }),
+    ('pymbar', '3.0.5', {
+        'checksums': ['b079a7d0b9fbc8a92850277b664bb582991ef5ac399b3607e695569148f6c784'],
+    }),
+    # must be astunparse < 1.6.3 with Python 3.8, see https://github.com/mdtraj/mdtraj/pull/1621
+    ('astunparse', '1.6.2', {
+        'checksums': ['dab3e426715373fd76cd08bb1abe64b550f5aa494cf1e32384f26fd60961eb67'],
+    }),
+    ('mdtraj', version, {
+        'checksums': ['f22c28c9dd51aa0f8692078dd3c2c7a338a7ca27cbd9aaeb669a60361e95adc4'],
+    }),
+]
+
+# The unit tests of MDTraj are a pain to get to work: they require
+# a massive number of extra dependencies. See
+# https://github.com/mdtraj/mdtraj/blob/master/devtools/conda-recipe/meta.yaml
+
+sanity_pip_check = True
+
+moduleclass = 'chem'