{bio}[system/system] RFdiffusion-models v1.1.0, RFdiffusion-schedules v1.1.0

easybuild/easyconfigs/r/RFdiffusion-models/RFdiffusion-models-1.1.0.eb

@@ -0,0 +1,66 @@
+easyblock = 'Dataset'
+
+name = 'RFdiffusion-models'
+version = '1.1.0'
+
+homepage = 'https://github.com/RosettaCommons/RFdiffusion'
+description = """RFdiffusion is an open source method for structure generation, with or without
+conditional information (a motif, target etc). It can perform a whole range of
+protein design challenges as we have outlined in the RFdiffusion paper
+https://www.biorxiv.org/content/10.1101/2022.12.09.519842v1
+Model files are available in $RFDIFFUSION_MODELS"""
+
+toolchain = SYSTEM
+
+_models = [
+    ("Base_ckpt.pt", "6f5902ac237024bdd0c176cb93063dc4"),
+    ("Complex_base_ckpt.pt", "e29311f6f1bf1af907f9ef9f44b8328b"),
+    ("Complex_Fold_base_ckpt.pt", "60f09a193fb5e5ccdc4980417708dbab"),
+    ("InpaintSeq_ckpt.pt", "74f51cfb8b440f50d70878e05361d8f0"),
+    ("InpaintSeq_Fold_ckpt.pt", "76d00716416567174cdb7ca96e208296"),
+    ("ActiveSite_ckpt.pt", "5532d2e1f3a4738decd58b19d633b3c3"),
+    ("Base_epoch8_ckpt.pt", "12fc204edeae5b57713c5ad7dcb97d39"),
+    ("Complex_beta_ckpt.pt", "f572d396fae9206628714fb2ce00f72e"),
+    ("RF_structure_prediction_weights.pt", "1befcb9b28e2f778f53d47f18b7597fa"),
+]
+
+data_sources = [
+    {
+        'source_urls': ['http://files.ipd.uw.edu/pub/RFdiffusion/%s/' % _lver],
+        'filename': '%s_v%s' % (_lname, _lver),
+        'download_filename': _lname,
+        'extract_cmd': 'cp %s ' + _lname,
+    } for _lname, _lver in _models
+]
+
+checksums = [
+    # Base_ckpt.pt
+    '0fcf7d7c32b4848030aca3a051e6768de194616f96ba6c38186351a33bfc6eca',
+    # Complex_base_ckpt.pt
+    '76e4e260aefee3b582bd76b77ab95d2592e64f00c51bf344968ab9239f3250bc',
+    # Complex_Fold_base_ckpt.pt
+    '0ac3b4024aea811078cec41482528291d6d7d7084bf8190ec118f54642fb81a1',
+    # InpaintSeq_ckpt.pt
+    '3b71b2b954e87d46b75a88ba64e0420fbf27f592604b10b6c3561b8c8ab70ab6',
+    # InpaintSeq_Fold_ckpt.pt
+    '51849c9fe64c16a38fe41c75db76abe044e4d3493926f6cfd29a5bde0331b7cc',
+    # ActiveSite_ckpt.pt
+    'beca1f672049161df0bc6a2d2523828f19fd9c8a2b449988e246dde42e7ea986',
+    # Base_epoch8_ckpt.pt
+    'b8e5d57f0b8a8f8cb30779c106b75210b46a914a4d19fb180676ae647f5ae23d',
+    # Complex_beta_ckpt.pt
+    '5a0b1cafc23c60b1aabcec1e49391986ac4fd02cc1b6b4cc41714ca9fe882e9e',
+    # RF_structure_prediction_weights.pt
+    '6414e9e60b0b01011e5a182def40b4e6de4e137554c887b2916d43566733ed95',
+]
+
+sanity_check_paths = {
+    'files': [x for (x, _) in _models],
+    'dirs': [],
+}
+
+modextravars = {
+    'RFDIFFUSION_MODELS': '%(installdir)s',
+}
+
+moduleclass = 'bio'

easybuild/easyconfigs/r/RFdiffusion-schedules/RFdiffusion-schedules-1.1.0.eb

@@ -0,0 +1,35 @@
+easyblock = 'Dataset'
+
+name = 'RFdiffusion-schedules'
+version = '1.1.0'
+
+homepage = 'https://github.com/RosettaCommons/RFdiffusion'
+description = """RFdiffusion is an open source method for structure generation, with or without
+conditional information (a motif, target etc). It can perform a whole range of
+protein design challenges as we have outlined in the RFdiffusion paper
+https://www.biorxiv.org/content/10.1101/2022.12.09.519842v1
+Schedule files are available in $RFDIFFUSION_SCHEDULES"""
+
+toolchain = SYSTEM
+
+data_sources = [
+    {
+        'source_urls': ['https://files.ipd.uw.edu/krypton/'],
+        'filename': '%(name)s_v%(version)s.zip',
+        'download_filename': 'schedules.zip',
+        'extract_cmd': 'unzip -j %s',
+    },
+]
+checksums = ['9fbb47ddb92f1c0cf234bec39ba6ba64d179501fbff53a4d10b4e55afd75e44a']
+
+sanity_check_paths = {
+    'files': ['T_%s_omega_1000_min_sigma_0_02_min_b_1_5_max_b_2_5_schedule_linear.pkl' % x
+              for x in ['25', '50', '100', '150', '200']],
+    'dirs': [],
+}
+
+modextravars = {
+    'RFDIFFUSION_SCHEDULES': '%(installdir)s',
+}
+
+moduleclass = 'bio'