adding easyconfigs: EvoDiff-1.1.0-foss-2023a-CUDA-12.1.1.eb, MDAnalys…

…is-2.7.0-foss-2023a.eb

easybuild/easyconfigs/e/EvoDiff/EvoDiff-1.1.0-foss-2023a-CUDA-12.1.1.eb

@@ -0,0 +1,51 @@
+easyblock = 'PythonBundle'
+
+name = 'EvoDiff'
+version = '1.1.0'
+versionsuffix = '-CUDA-%(cudaver)s'
+
+homepage = 'https://github.com/microsoft/evodiff'
+description = """Generation of protein sequences and evolutionary alignments via discrete diffusion models"""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+dependencies = [
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('Python', '3.11.3'),
+    ('PyTorch', '2.1.2', versionsuffix),
+    ('ESM-2', '2.0.0', versionsuffix),
+    ('scikit-learn', '1.3.1'),
+    ('matplotlib', '3.7.2'),
+    ('Seaborn', '0.13.2'),
+    ('LMDB', '0.9.31'),
+    ('tqdm', '4.66.1'),
+    ('MDAnalysis', '2.7.0'),
+    ('MLflow', '2.10.2'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('lmdb', '1.4.1', {
+        'checksums': ['1f4c76af24e907593487c904ef5eba1993beb38ed385af82adb25a858f2d658d'],
+    }),
+    ('sequence-models', '1.7.0', {
+        'checksums': ['a57a875b0027c0df2e03e9cb13eb108e60880e719ca8a711d5dd66a979762129'],
+    }),
+    ('blosum', '2.0.2', {
+        'checksums': ['57ef60144432c15bbf96cf2d868d2025298cea791630e6b85697f7bf5cb8dfca'],
+    }),
+    ('biotite', '0.39.0', {
+        'checksums': ['9fa8b02e72f3ca47af39befad6e18a53ed7ede653298936e3d359dba03d85e13'],
+    }),
+    ('pdb-tools', '2.5.0', {
+        'modulename': 'pdbtools',
+        'checksums': ['b76c4cd6304a15e545eff2737a76b71db31b881573e5ba3a93dba9a71a79653b'],
+    }),
+    ('evodiff', version, {
+        'checksums': ['c1f2d7bd0e46ad244f1c55066caefc5ad9b1bcf4e836be1832311b8cd74e923f'],
+    }),
+]
+
+moduleclass = 'bio'

easybuild/easyconfigs/m/MDAnalysis/MDAnalysis-2.7.0-foss-2023a.eb

@@ -0,0 +1,49 @@
+##
+# Author:    Robert Mijakovic <robert.mijakovic@lxp.lu>
+##
+easyblock = 'PythonBundle'
+
+name = 'MDAnalysis'
+version = '2.7.0'
+
+homepage = 'https://www.mdanalysis.org/'
+description = """MDAnalysis is an object-oriented Python library to analyze trajectories from molecular dynamics (MD)
+simulations in many popular formats."""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('matplotlib', '3.7.2'),
+    ('Biopython', '1.83'),
+    ('networkx', '3.1'),
+    ('tqdm', '4.66.1'),
+    ('mrcfile', '1.5.0'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('GridDataFormats', '1.0.2', {
+        'modulename': 'gridData',
+        'checksums': ['b93cf7f36fce33dbc428026f26dba560d5c7ba2387caca495bad920f90094502'],
+    }),
+    ('mmtf-python', '1.1.3', {
+        'modulename': 'mmtf',
+        'checksums': ['12a02fe1b7131f0a2b8ce45b46f1e0cdd28b9818fe4499554c26884987ea0c32'],
+    }),
+    ('fasteners', '0.19', {
+        'checksums': ['b4f37c3ac52d8a445af3a66bce57b33b5e90b97c696b7b984f530cf8f0ded09c'],
+    }),
+    ('mda_xdrlib', '0.2.0', {
+        'checksums': ['f26f7158a83c32b96d15b530fce2cbc1190c4b7024e41faa4ab3e3db74e272af'],
+    }),
+    (name, version, {
+        'modulename': 'MDAnalysis',
+        'checksums': ['572e82945e5d058e3749ec5f18e6b3831ef7f2119cb54672567ae9a977201e93'],
+    }),
+]
+
+moduleclass = 'bio'