bug(ext_pot): fix enum naming and add docs#321
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HaoZeke merged 4 commits intoTheochemUI:mainfrom Mar 1, 2026
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magic_enum maps config strings to enum names case-insensitively. The config uses "ext_pot" but the enum was named "EXT", causing eonclient to fall through to PotType::UNKNOWN. Rename the enum variant so the two match. Add an ExtPot unit test with a harmonic spring script (k=1, r0=1) that verifies the file-based protocol end-to-end.
Add a dedicated ext_pot documentation page covering the file-based protocol, configuration, and worked examples (DeePMD, generic ASE). This addresses discussion TheochemUI#318 where a conda-forge user tried the LAMMPS potential (not compiled in) instead of ext_pot. Add conda-forge availability admonitions to every potential and feature page so users can tell at a glance what ships in the conda-forge package vs. what requires a source build.
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The HaoZeke/asv_spyglass fork branch enh-multiple-comparisons no longer exists now that compare-many landed upstream. Point to airspeed-velocity/asv_spyglass instead. Also add rm -rf benchmarks before cp -r restore to prevent nested copy when the directory already exists after git checkout, and use the v1 floating tag for asv-perch.
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7 unchanged benchmark(s)
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Noted in #318 by @Mem314.
eonclientwas expecteingextfor the External potentials but the server (and for backwards compatibility) expectsext_pot. Also adds documentation to ensure the usage is clearer.