{bio}[foss/2025a] ESM-2 v2.0.0

easybuild/easyconfigs/e/ESM-2/ESM-2-2.0.0-foss-2025a.eb

@@ -0,0 +1,42 @@
+easyblock = 'PythonBundle'
+
+name = 'ESM-2'
+version = '2.0.0'
+
+homepage = 'https://github.com/facebookresearch/esm'
+description = """ESM-2 outperforms all tested single-sequence protein language models
+ across a range of structure prediction tasks. ESMFold harnesses the ESM-2 language model to generate
+ accurate structure predictions end to end directly from the sequence of a protein."""
+
+toolchain = {'name': 'foss', 'version': '2025a'}
+
+builddependencies = [
+    ('Java', '21', '', SYSTEM),  # needed by ANTLR4 runtime
+]
+
+dependencies = [
+    ('Python', '3.13.1'),
+    ('PyTorch', '2.9.1', '-whl'),
+    ('PyYAML', '6.0.2'),
+]
+
+# omegaconf is required for esmfold (in addition to OpenFold-1.0.1)
+exts_list = [
+    ('antlr4-python3-runtime', '4.9.3', {
+        'modulename': 'antlr4',
+        'checksums': ['f224469b4168294902bb1efa80a8bf7855f24c99aef99cbefc1bcd3cce77881b'],
+    }),
+    ('omegaconf', '2.3.0', {
+        'checksums': ['d5d4b6d29955cc50ad50c46dc269bcd92c6e00f5f90d23ab5fee7bfca4ba4cc7'],
+    }),
+    ('fair-esm', version, {
+        'modulename': "esm, esm.pretrained",
+        'patches': ['%(name)s-%(version)s_fix_dataclass.patch'],
+        'checksums': [
+            {'fair-esm-2.0.0.tar.gz': '4ed34d4598ec75ed6550a4e581d023bf8d4a8375317ecba6269bb68135f80c85'},
+            {'fair-esm-2.0.0_fix_dataclass.patch': 'f3ce414d5ccad5980200ccd86b16740edb4b4e14075208991d867faa00fd0d8a'},
+        ],
+    }),
+]
+
+moduleclass = 'bio'