From 85482177e9a6ec6d887a772508813a310fe37d9a Mon Sep 17 00:00:00 2001
From: torri <torri@disroot.org>
Date: Thu, 9 Jan 2025 11:20:53 +0100
Subject: [PATCH] Fixed dependency and versionsuffix

---
 .../m/MDTraj/MDTraj-1.10.0-gfbf-2023a.eb      | 45 +++++++++++++++++++
 1 file changed, 45 insertions(+)
 create mode 100644 easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.0-gfbf-2023a.eb

diff --git a/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.0-gfbf-2023a.eb b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.0-gfbf-2023a.eb
new file mode 100644
index 00000000000..77acffa94a9
--- /dev/null
+++ b/easybuild/easyconfigs/m/MDTraj/MDTraj-1.10.0-gfbf-2023a.eb
@@ -0,0 +1,45 @@
+# Updated: Helena Vela (HPCNow!)
+
+easyblock = 'PythonBundle'
+
+name = 'MDTraj'
+version = '1.10.0'
+
+homepage = 'https://mdtraj.org'
+description = "Read, write and analyze MD trajectories with only a few lines of Python code."
+
+toolchain = {'name': 'gfbf', 'version': '2023a'}
+toolchainopts = {'openmp': True}
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('zlib', '1.2.13'),
+]
+
+use_pip = True
+exts_list = [
+    ('astor', '0.8.1', {
+        'checksums': ['6a6effda93f4e1ce9f618779b2dd1d9d84f1e32812c23a29b3fff6fd7f63fa5e'],
+    }),
+    ('pymbar', '3.1', {
+        # pymbar 3.1 is not available via PyPI, see https://github.com/choderalab/pymbar/issues/475
+        'source_urls': ['https://github.com/choderalab/pymbar/archive/'],
+        'sources': ['%(version)s.tar.gz'],
+        'checksums': ['7a996e5d3fd8143378f9e18662483446a4a2fe7e57917511e96beb6b07fd6232'],
+    }),
+    ('astunparse', '1.6.3', {
+        'checksums': ['5ad93a8456f0d084c3456d059fd9a92cce667963232cbf763eac3bc5b7940872'],
+    }),
+    ('mdtraj', version, {
+        'checksums': ['7d518b5a53b498f52686567e0191e9ee41a725b3296a8dbcac24fe824ed4af8f'],
+    }),
+]
+
+# 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'