Merge pull request #21251 from WilleBell/20240823120715_new_pr_OpenMM…

…-Torch20240816

{bio}[foss/2023a] OpenMM-Torch v20240816, OpenMMTools v0.23.1

easybuild/easyconfigs/o/OpenMM-Torch/OpenMM-Torch-20240816-foss-2023a.eb

@@ -0,0 +1,51 @@
+easyblock = 'CMakeMake'
+
+name = 'OpenMM-Torch'
+version = '20240816'
+local_commit = '8893c0f'
+
+homepage = 'https://openmm.org/'
+description = """
+OpenMM-Torch is an OpenMM plugin to define forces with neural networks.
+The OpenMM-Torch package provides an interface to the PyTorch machine learning framework.
+It lets you define new types of forces through PyTorch code. 
+"""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'cstd': 'c++17'}
+
+source_urls = ['https://github.com/openmm/%(namelower)s/archive']
+sources = ['%s.tar.gz' % local_commit]
+checksums = ['c2abf0bfce61b6e2e1f42d27a89032b4b994f7d67eb238ddf1a7d299cae551bf']
+
+builddependencies = [
+    ('CMake', '3.26.3'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('PyTorch', '2.1.2'),
+    ('OpenMM', '8.0.0'),
+]
+
+configopts = '-DOPENMM_DIR="${EBROOTOPENMM}" '
+configopts += '-DPYTORCH_DIR="${EBROOTPYTORCH}/lib/python%(pyshortver)s/site-packages/torch"'
+
+# install Python bindings
+postinstallcmds = [
+    "sed -i 's|pip install |pip install --prefix=%(installdir)s |' %(start_dir)s/python/CMakeLists.txt",
+    "make PythonInstall",
+]
+
+sanity_check_paths = {
+    'files': ['lib/python%(pyshortver)s/site-packages/openmmtorch.py'],
+    'dirs': ['lib', 'include'],
+}
+
+sanity_check_commands = [
+    "python -c 'import openmmtorch'",
+]
+
+modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
+
+moduleclass = 'bio'

easybuild/easyconfigs/o/OpenMMTools/OpenMMTools-0.23.1-foss-2023a.eb

@@ -0,0 +1,61 @@
+easyblock = 'PythonBundle'
+
+name = 'OpenMMTools'
+version = '0.23.1'
+
+homepage = 'https://github.com/choderalab/openmmtools'
+description = """A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
+openmmtools is a Python library layer that sits on top of OpenMM to provide access to a variety of useful tools 
+for building full-featured molecular simulation packages.
+"""
+
+toolchain = {'name': 'foss', 'version': '2023a'}
+toolchainopts = {'usempi': True}
+
+builddependencies = [
+    ('hatchling', '1.18.0'),
+]
+
+dependencies = [
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('OpenMM', '8.0.0'),
+    ('netcdf4-python', '1.6.4'),
+    ('MDTraj', '1.9.9'),
+    ('PyYAML', '6.0'),
+    ('numba', '0.58.1'),
+    ('jupyter-server', '2.7.2'),
+]
+
+use_pip = True
+exts_list = [
+    ('pymbar', '3.1', {
+        # pymbar 3.1 is not available via PyPI, see https://github.com/choderalab/pymbar/issues/475
+        'source_urls': ['https://github.com/choderalab/pymbar/archive/'],
+        'sources': ['%(version)s.tar.gz'],
+        'checksums': ['7a996e5d3fd8143378f9e18662483446a4a2fe7e57917511e96beb6b07fd6232'],
+    }),
+    ('mpiplus', '0.0.2', {
+        'source_tmpl': 'v%(version)s.tar.gz',
+        'source_urls': ['https://github.com/choderalab/mpiplus/archive/'],
+        'checksums': ['5f051210b8cd321fdcbfa97a6e1606b63e6d6c7214c393bc04f93a8545b6d3a8'],
+    }),
+    (name, version, {
+        'source_tmpl': '%(version)s.tar.gz',
+        'source_urls': ['https://github.com/choderalab/openmmtools/archive/'],
+        'checksums': ['9281f50896a91f3f9e1ea16f0636f2aff494287a51a4ec03ae8e26f1b8edaccc'],
+        # import check requires use of mpirun, handled via sanity_check_commands
+        'modulename': False,
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/test-openmm-platforms'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+sanity_check_commands = ["%(mpi_cmd_prefix)s python -c 'import %(namelower)s'"]
+
+sanity_pip_check = True
+
+moduleclass = 'bio'