diff --git a/easybuild/easyconfigs/c/Casanovo/Casanovo-3.3.0-foss-2022a.eb b/easybuild/easyconfigs/c/Casanovo/Casanovo-3.3.0-foss-2022a.eb new file mode 100644 index 000000000000..8318aafc346c --- /dev/null +++ b/easybuild/easyconfigs/c/Casanovo/Casanovo-3.3.0-foss-2022a.eb @@ -0,0 +1,69 @@ +easyblock = 'PythonBundle' + +name = 'Casanovo' +version = '3.3.0' + +homepage = 'https://casanovo.readthedocs.io' +description = "De Novo Mass Spectrometry Peptide Sequencing with a Transformer Model" + +toolchain = {'name': 'foss', 'version': '2022a'} + +use_pip = True + +dependencies = [ + ('Python', '3.10.4'), + ('SciPy-bundle', '2022.05'), + ('matplotlib', '3.5.2'), + ('h5py', '3.7.0'), + ('lxml', '4.9.1'), + ('einops', '0.4.1'), + ('PyTorch', '1.12.0'), + ('PyTorch-Lightning', '1.8.4'), + ('scikit-learn', '1.1.2'), + ('numba', '0.56.4'), + ('tensorboard', '2.10.0'), +] + +exts_list = [ + ('pyteomics', '4.5.6', { + 'checksums': ['8c6e79068f18d853218967a312c22861422df69fdcf62499a258526f687b126f'], + }), + ('depthcharge-ms', '0.1.0', { + 'checksums': ['237f8e70fd237fdc945882e981170321ac7da2638ba24b52f72dad9ff2262096'], + 'modulename': 'depthcharge', + }), + ('natsort', '8.3.1', { + 'checksums': ['517595492dde570a4fd6b6a76f644440c1ba51e2338c8a671d7f0475fda8f9fd'], + }), + ('PyGithub', '1.58.1', { + 'checksums': ['7d528b4ad92bc13122129fafd444ce3d04c47d2d801f6446b6e6ee2d410235b3'], + 'modulename': 'github', + }), + ('Deprecated', '1.2.13', { + 'checksums': ['43ac5335da90c31c24ba028af536a91d41d53f9e6901ddb021bcc572ce44e38d'], + }), + ('fastobo', '0.12.2', { + 'checksums': ['2f2779f70ac54874329dddc74cabd86fea88abe56c544c2238076c1d27fe045e'], + }), + ('lark', '1.1.5', { + 'checksums': ['4b534eae1f9af5b4ea000bea95776350befe1981658eea3820a01c37e504bb4d'], + }), + ('spectrum-utils', '0.4.1', { + 'sources': ['spectrum_utils-%(version)s.tar.gz'], + 'checksums': ['c4f1c80de8144fb8d6fc276968ef4d5e896dad03bb8a9316f69c73ee82affd85'], + }), + ('casanovo', version, { + 'checksums': ['d9358c64a549d00f0568ebef65d5500ad63041e9ea2ebd348a7e650c8177ff81'], + }), +] + +sanity_check_paths = { + 'files': ['bin/casanovo'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +sanity_check_commands = ["casanovo --help"] + +sanity_pip_check = True + +moduleclass = 'bio'