Add conda-forge recipes for ThermoScreening and PQAnalysis - #82
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Draft staged-recipes recipes for distributing the tool through conda-forge, kept in-repo for reference and maintenance: - conda-recipes/pqanalysis/: the (compiled, Cython) dependency that must land on conda-forge first, with build.sh/bld.bat and a py<312 skip. - conda-recipes/thermoscreening/: the pure-Python (noarch) package. - conda-recipes/README.md: the submission order and version-bump workflow. Versions and sha256 hashes are pinned to the current PyPI sdists (PQAnalysis 1.3.0, ThermoScreening 0.1.0) and verified against the tarballs.
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What
Draft conda-forge recipes so the tool can be distributed on the
conda-forgechannel, kept in-repo underconda-recipes/for reference and maintenance.conda-recipes/pqanalysis/— thePQAnalysisdependency, which is on PyPI but not conda-forge and must land there first (conda-forge packages can only depend on conda-forge packages). It ships a compiled Cython extension, so it is a per-platform (non-noarch) recipe with{{ compiler('c') }}/{{ stdlib('c') }},build.sh+bld.bat, and askip: true # [py<312](pip enforcesRequires-Python >=3.12across the build matrix). The test imports the compiledPQAnalysis.io.traj_file.process_linesmodule.conda-recipes/thermoscreening/— the pure-Pythonnoarch: pythonrecipe.conda-recipes/README.md— submission order (PQAnalysis → ThermoScreening), maintainer notes, and the sha256/version-bump workflow.Verification
numpy,scipy,pymatgen-core,beartype,ase,rdkit, and PQAnalysis'smultimethod/lark/tqdm/decorator/argcomplete/rich-argparse) is already on conda-forge.sha256match the PyPI sdists; both sdists ship a rootLICENSE.meta.yamlrender to valid YAML with the conda jinja macros stubbed.setuptools_scmpretend-version for versionless sdists).Note
These are not built by this repo's CI — they get submitted to
conda-forge/staged-recipes, where conda-forge's own CI builds them. This PR just versions the drafts. conda-forge maintainer review + feedstock creation happens externally.