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Add conda-forge recipes for ThermoScreening and PQAnalysis - #82

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galjos merged 1 commit into
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conda-forge-recipes
Jul 6, 2026
Merged

Add conda-forge recipes for ThermoScreening and PQAnalysis#82
galjos merged 1 commit into
mainfrom
conda-forge-recipes

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@galjos galjos commented Jul 6, 2026

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What

Draft conda-forge recipes so the tool can be distributed on the conda-forge channel, kept in-repo under conda-recipes/ for reference and maintenance.

  • conda-recipes/pqanalysis/ — the PQAnalysis dependency, 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 a skip: true # [py<312] (pip enforces Requires-Python >=3.12 across the build matrix). The test imports the compiled PQAnalysis.io.traj_file.process_lines module.
  • conda-recipes/thermoscreening/ — the pure-Python noarch: python recipe.
  • conda-recipes/README.md — submission order (PQAnalysis → ThermoScreening), maintainer notes, and the sha256/version-bump workflow.

Verification

  • Every other dependency (numpy, scipy, pymatgen-core, beartype, ase, rdkit, and PQAnalysis's multimethod/lark/tqdm/decorator/argcomplete/rich-argparse) is already on conda-forge.
  • Both source URLs resolve and their sha256 match the PyPI sdists; both sdists ship a root LICENSE.
  • Both meta.yaml render to valid YAML with the conda jinja macros stubbed.
  • Recipes reviewed against current staged-recipes conventions (SPDX license ids, numpy 2.0 ABI policy, setuptools_scm pretend-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.

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.
@galjos
galjos merged commit 1e34db7 into main Jul 6, 2026
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@galjos
galjos deleted the conda-forge-recipes branch July 6, 2026 21:21
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codecov Bot commented Jul 6, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 96.92%. Comparing base (1eb5235) to head (d123128).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
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##             main      #82   +/-   ##
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  Coverage   96.92%   96.92%           
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  Files          28       28           
  Lines        1689     1689           
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  Hits         1637     1637           
  Misses         52       52           
Flag Coverage Δ
unittests 96.92% <ø> (ø)

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