diff --git a/328_OpenFF/openffinterchange_plugins.eb b/328_OpenFF/openffinterchange_plugins.eb index 291afdbf..d16087e2 100644 --- a/328_OpenFF/openffinterchange_plugins.eb +++ b/328_OpenFF/openffinterchange_plugins.eb @@ -23,7 +23,7 @@ dependencies = [ use_pip = True exts_list = [ - (name, version, { + ('nonbonded_plugins', version, { 'modulename': 'plugins.nonbonded_plugins', 'source_tmpl': 'v%(version)s.tar.gz', 'source_urls': ['https://github.com/openforcefield/openff-interchange/archive/'], diff --git a/328_OpenFF/openfftoolkit_v2.eb b/328_OpenFF/openfftoolkit_v2.eb index 6d911757..3ef84650 100644 --- a/328_OpenFF/openfftoolkit_v2.eb +++ b/328_OpenFF/openfftoolkit_v2.eb @@ -8,47 +8,6 @@ description = """The Open Force Field Toolkit provides implementations of the SM parameterization engine, and other tools.""" toolchain = {'name': 'foss', 'version': '2023a'} - -# DEPS: - # - python >=3.9 OK - # - packaging OK pypi bundle - # - numpy =1 OK - # - smirnoff99frosst -> CREATED OK - # - openff-forcefields -> CREATED OK - # - openff-amber-ff-ports >=0.0.4 -> CREATED OK - # - openff-units >=0.2.0 -> CREATED OK - # - openff-utilities -> CREATED OK - # - networkx >=2.5 OK - # - xmltodict ok exts - # - bson ok exts - # - importlib-metadata >=4.10 ok pypi bundle - # - python-constraint ok exts - # - cachetools ok exts - # - cached-property ok exts - # - typing_extensions OK - # run_constrained: - # - openforcefield ==9999999999 ??? - # - pydantic <3.0.0a0 OK - # - qcportal >=0.50.0 ok exts - # Remove when OpenEye has builds that use zstandard >=0.19 - # - zstandard ==0.18 ok exts - # qcportal 0.0.0 requires apsw, ok exts - # qcportal 0.0.0 requires pyjwt, ok exts - # qcportal 0.0.0 requires pyyaml, OK - # qcportal 0.0.0 requires qcelemental, ok exts - # qcportal 0.0.0 requires tqdm, OK - # ERROR1 -> qcportal from whl OK - # The following Python packages were likely not installed correctly because they show a version of '0.0.0': qcportal - # This may be solved by using a *-none-any.whl file as the source instead. See e.g. the SOURCE*_WHL templates. - # Otherwise you could check if the package provides a version at all or if e.g. poetry is required (check the source for a pyproject.toml - # - openmm >=7.6 OK - # - openff-interchange >=0.3.18 -> CREATED OK -> not dep it needs toolkit - # - rdkit -> CREATED OK - # - ambertools >=22 -> created OK - # - mdtraj OK - # - notebook OK - # - ipywidgets OK in jupyterNotebook (jupyter-server) - # openff.nagl_models -> CREATED OK builddependencies = [('poetry', '1.5.1')] dependencies = [ @@ -58,14 +17,6 @@ dependencies = [ ('networkx', '3.1'), ('typing-extensions', '4.9.0'), ('pydantic', '2.5.3'), - # ('SMIRNOFF99Frosst', '1.1.0'), - # ('OpenForceField-ForceFields', '2024.04.0'), - # ('OpenForceField-Amber-FF-Ports', '0.0.4'), - # ('OpenForceField-Units', '0.2.2'), - # ('OpenForceField-Utilities', '0.1.12'), - # ('OpenForceField-NAGL-Models', '0.2.0'), - # ('OpenForceField-Models', '0.1.2'), - # ('OpenForceField-Interchange', '0.3.27'), ('tqdm', '4.66.1'), ('OpenMM', '8.0.0'), ('PyYAML', '6.0'), @@ -191,10 +142,3 @@ sanity_check_commands = [ sanity_pip_check = True moduleclass = 'bio' - -# ERROR1: - # during pytest - toolkit - #1OK ModuleNotFoundError: No module named 'nglview' -> added nglview to deps - # during pytest - intechanges - #1NO from nonbonded_plugins.nonbonded import ... ModuleNotFoundError: No module named 'nonbonded_plugins' -> try to fix but there is nothing in plugins dir - #2 ModuleNotFoundError: No module named 'intermol'? -> added intermol to exts \ No newline at end of file