diff --git a/429_BindCraft/BindCraft-1.1.0-foss-2023a-CUDA-12.1.1.eb b/429_BindCraft/BindCraft-1.1.0-foss-2023a-CUDA-12.1.1.eb deleted file mode 100644 index 6cc5d76..0000000 --- a/429_BindCraft/BindCraft-1.1.0-foss-2023a-CUDA-12.1.1.eb +++ /dev/null @@ -1,94 +0,0 @@ -easyblock = 'Tarball' - -name = 'BindCraft' -version = '1.1.0' -versionsuffix = '-CUDA-%(cudaver)s' - -homepage = 'https://github.com/martinpacesa/BindCraft' -description = """Simple binder design pipeline using AlphaFold2 backpropagation, MPNN, and PyRosetta. - Select your target and let the script do the rest of the work and finish once you have enough designs to order!""" - -toolchain = {'name': 'foss', 'version': '2023a'} - -source_urls = ['https://github.com/martinpacesa/BindCraft/archive/refs/tags/'] -sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}] -checksums = ['c682f59501f0bcfbb8289fd066362dcea37ed8553cdff5c794a2baa6d4149ce7'] - -builddependencies = [ - ('hatchling', '1.18.0'), -] - -dependencies = [ - ('CUDA', '12.1.1', '', SYSTEM), - ('Python', '3.11.3'), - ('SciPy-bundle', '2023.07'), - ('Biopython', '1.83'), - ('Seaborn', '0.13.2'), - ('tqdm', '4.66.1'), - ('OpenMM', '8.0.0', versionsuffix), - ('FFmpeg', '6.0'), - ('matplotlib', '3.7.2'), - ('PyRosetta', '4.release-387'), - ('jax', '0.4.25', versionsuffix), - ('dm-haiku', '0.0.12', versionsuffix), - ('dm-tree', '0.1.8'), - ('ml-collections', '0.1.1'), - ('Optax', '0.2.2', versionsuffix), - ('py3Dmol', '2.1.0'), - ('JupyterLab', '4.0.5'), - ('Flax', '0.8.4', versionsuffix), -] - -exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], - 'download_dep_fail': True, - 'use_pip': True, - 'sanity_pip_check': True, -} -exts_list = [ - ('PDBFixer', '1.9', { - 'source_urls': ['https://github.com/openmm/pdbfixer/archive/'], - 'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], - 'checksums': ['88b9a77e50655f89d0eb2075093773e82c27a4cef842cb7d735c877b20cd39fb'], - }), - ('jupyter_console', '6.6.3', { - 'source_tmpl': SOURCE_PY3_WHL, - 'checksums': ['309d33409fcc92ffdad25f0bcdf9a4a9daa61b6f341177570fdac03de5352485'], - }), - # older version compatible with `jupyterlab-4.0.5` - ('notebook', '7.0.8', { - 'source_tmpl': SOURCE_PY3_WHL, - 'checksums': ['7f421b3fd46a17d91830e724b94e8e9ae922af152ebfd48b1e13ae4a07d8193c'], - }), - ('jupyter', '1.1.1', { - 'source_tmpl': SOURCE_WHL, - 'checksums': ['7a59533c22af65439b24bbe60373a4e95af8f16ac65a6c00820ad378e3f7cc83'], - }), - ('immutabledict', '4.2.0', { - 'source_tmpl': SOURCE_PY3_WHL, - 'checksums': ['d728b2c2410d698d95e6200237feb50a695584d20289ad3379a439aa3d90baba'], - }), - ('colabdesign', '1.1.1', { - 'source_tmpl': SOURCE_PY3_WHL, - 'checksums': ['8f556fb575d2bbef79fa1789698d55221f2cc51df38f2cc054f38cb6ecc08e27'], - }), -] - -fix_python_shebang_for = ['bindcraft.py'] - -postinstallcmds = ['chmod a+x %(installdir)s/bindcraft.py'] - -modextrapaths = { - 'PATH': '', - 'PYTHONPATH': ['', 'lib/python%(pyshortver)s/site-packages'], -} - -sanity_check_paths = { - 'files': ['bindcraft.py'], - 'dirs': [], -} - -sanity_check_commands = ["bindcraft.py --help"] - -moduleclass = 'bio' diff --git a/429_BindCraft/BindCraft-1.1.0-foss-2023a.eb b/429_BindCraft/BindCraft-1.1.0-foss-2023a.eb deleted file mode 100644 index fd6186d..0000000 --- a/429_BindCraft/BindCraft-1.1.0-foss-2023a.eb +++ /dev/null @@ -1,92 +0,0 @@ -easyblock = 'Tarball' - -name = 'BindCraft' -version = '1.1.0' - -homepage = 'https://github.com/martinpacesa/BindCraft' -description = """Simple binder design pipeline using AlphaFold2 backpropagation, MPNN, and PyRosetta. - Select your target and let the script do the rest of the work and finish once you have enough designs to order!""" - -toolchain = {'name': 'foss', 'version': '2023a'} - -source_urls = ['https://github.com/martinpacesa/BindCraft/archive/refs/tags/'] -sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}] -checksums = ['c682f59501f0bcfbb8289fd066362dcea37ed8553cdff5c794a2baa6d4149ce7'] - -builddependencies = [ - ('hatchling', '1.18.0'), -] - -dependencies = [ - ('Python', '3.11.3'), - ('SciPy-bundle', '2023.07'), - ('Biopython', '1.83'), - ('Seaborn', '0.13.2'), - ('tqdm', '4.66.1'), - ('OpenMM', '8.0.0'), - ('FFmpeg', '6.0'), - ('matplotlib', '3.7.2'), - ('PyRosetta', '4.release-387'), - ('jax', '0.4.25'), - ('dm-haiku', '0.0.13'), - ('dm-tree', '0.1.8'), - ('ml-collections', '0.1.1'), - ('Optax', '0.2.2'), - ('py3Dmol', '2.1.0'), - ('JupyterLab', '4.0.5'), - ('Flax', '0.8.4'), -] - -exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'source_urls': [PYPI_SOURCE], - 'download_dep_fail': True, - 'use_pip': True, - 'sanity_pip_check': True, -} -exts_list = [ - ('PDBFixer', '1.9', { - 'source_urls': ['https://github.com/openmm/pdbfixer/archive/'], - 'sources': [{'download_filename': '%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}], - 'checksums': ['88b9a77e50655f89d0eb2075093773e82c27a4cef842cb7d735c877b20cd39fb'], - }), - ('jupyter_console', '6.6.3', { - 'source_tmpl': SOURCE_PY3_WHL, - 'checksums': ['309d33409fcc92ffdad25f0bcdf9a4a9daa61b6f341177570fdac03de5352485'], - }), - # older version compatible with `jupyterlab-4.0.5` - ('notebook', '7.0.8', { - 'source_tmpl': SOURCE_PY3_WHL, - 'checksums': ['7f421b3fd46a17d91830e724b94e8e9ae922af152ebfd48b1e13ae4a07d8193c'], - }), - ('jupyter', '1.1.1', { - 'source_tmpl': SOURCE_WHL, - 'checksums': ['7a59533c22af65439b24bbe60373a4e95af8f16ac65a6c00820ad378e3f7cc83'], - }), - ('immutabledict', '4.2.0', { - 'source_tmpl': SOURCE_PY3_WHL, - 'checksums': ['d728b2c2410d698d95e6200237feb50a695584d20289ad3379a439aa3d90baba'], - }), - ('colabdesign', '1.1.1', { - 'source_tmpl': SOURCE_PY3_WHL, - 'checksums': ['8f556fb575d2bbef79fa1789698d55221f2cc51df38f2cc054f38cb6ecc08e27'], - }), -] - -fix_python_shebang_for = ['bindcraft.py'] - -postinstallcmds = ['chmod a+x %(installdir)s/bindcraft.py'] - -modextrapaths = { - 'PATH': '', - 'PYTHONPATH': ['', 'lib/python%(pyshortver)s/site-packages'], -} - -sanity_check_paths = { - 'files': ['bindcraft.py'], - 'dirs': [], -} - -sanity_check_commands = ["bindcraft.py --help"] - -moduleclass = 'bio'