diff --git a/easybuild/easyconfigs/r/RFdiffusion-models/RFdiffusion-models-1.1.0.eb b/easybuild/easyconfigs/r/RFdiffusion-models/RFdiffusion-models-1.1.0.eb new file mode 100644 index 00000000000..911daffad78 --- /dev/null +++ b/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': [f'https://files.ipd.uw.edu/pub/RFdiffusion/{_lver}/'], + 'filename': f'{_lname}_v{_lver}', + 'download_filename': _lname, + 'extract_cmd': f'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' diff --git a/easybuild/easyconfigs/r/RFdiffusion-schedules/RFdiffusion-schedules-1.1.0.eb b/easybuild/easyconfigs/r/RFdiffusion-schedules/RFdiffusion-schedules-1.1.0.eb new file mode 100644 index 00000000000..1fd4a8f1d9f --- /dev/null +++ b/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' diff --git a/test/easyconfigs/easyconfigs.py b/test/easyconfigs/easyconfigs.py index e735406d783..8aad445b9c1 100644 --- a/test/easyconfigs/easyconfigs.py +++ b/test/easyconfigs/easyconfigs.py @@ -1018,7 +1018,7 @@ def test_downloadable_or_instructions(self): continue ok = False - for source in ec['sources']: + for source in ec['sources'] + ec['data_sources']: if isinstance(source, dict): if 'git_config' in source or 'source_urls' in source: ok = True