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bug(ext_pot): fix enum naming and add docs#321

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HaoZeke merged 4 commits intoTheochemUI:mainfrom
HaoZeke:docs/ext-pot-guide
Mar 1, 2026
Merged

bug(ext_pot): fix enum naming and add docs#321
HaoZeke merged 4 commits intoTheochemUI:mainfrom
HaoZeke:docs/ext-pot-guide

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@HaoZeke HaoZeke commented Mar 1, 2026

Noted in #318 by @Mem314. eonclient was expecteing ext for the External potentials but the server (and for backwards compatibility) expects ext_pot. Also adds documentation to ensure the usage is clearer.

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github-actions bot commented Mar 1, 2026

eOn Documentation Preview

Download: documentation.zip

Unzip and open index.html to view.

HaoZeke added 2 commits March 1, 2026 09:09
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.
@HaoZeke HaoZeke force-pushed the docs/ext-pot-guide branch from 90cb2f2 to 58547ab Compare March 1, 2026 08:15
HaoZeke added 2 commits March 1, 2026 09:50
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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Benchmark Results

Tip

1 benchmark(s) improved

Count
🟢 Improved 1
⚪ Unchanged 7

Improvements

Benchmark Before After Ratio
🟢 bench_eonclient.TimePointMorsePt.time_point_evaluation 7.67±0ms 5.94±0ms 0.77x
7 unchanged benchmark(s)
Benchmark Before After Ratio
bench_eonclient.TimeMinimizationLJCluster.peakmem_minimization_lbfgs 27.1M 25M ~0.92x
bench_eonclient.TimeMinimizationLJCluster.time_minimization_lbfgs 38.2±0ms 35.6±0ms ~0.93x
bench_eonclient.TimeNEBMorsePt.peakmem_neb 27.1M 25M ~0.92x
bench_eonclient.TimeNEBMorsePt.time_neb 517±0ms 507±0ms ~0.98x
bench_eonclient.TimePointMorsePt.peakmem_point_evaluation 27.1M 25M ~0.92x
bench_eonclient.TimeSaddleSearchMorseDimer.peakmem_saddle_search_dimer 27.1M 25M ~0.92x
bench_eonclient.TimeSaddleSearchMorseDimer.time_saddle_search_dimer 62.6±0ms 57.5±0ms ~0.92x
Details
  • Base: d7b3a604
  • Head: b22af558
  • Runner: ubuntu-22.04
Raw asv-spyglass output
All benchmarks:

| Change   | Before   | After    |   Ratio | Benchmark (Parameter)                                                  |
|----------|----------|----------|---------|------------------------------------------------------------------------|
|          | 27.1M    | 25M      |    0.92 | bench_eonclient.TimeMinimizationLJCluster.peakmem_minimization_lbfgs   |
|          | 38.2±0ms | 35.6±0ms |    0.93 | bench_eonclient.TimeMinimizationLJCluster.time_minimization_lbfgs      |
|          | 27.1M    | 25M      |    0.92 | bench_eonclient.TimeNEBMorsePt.peakmem_neb                             |
|          | 517±0ms  | 507±0ms  |    0.98 | bench_eonclient.TimeNEBMorsePt.time_neb                                |
|          | 27.1M    | 25M      |    0.92 | bench_eonclient.TimePointMorsePt.peakmem_point_evaluation              |
| -        | 7.67±0ms | 5.94±0ms |    0.77 | bench_eonclient.TimePointMorsePt.time_point_evaluation                 |
|          | 27.1M    | 25M      |    0.92 | bench_eonclient.TimeSaddleSearchMorseDimer.peakmem_saddle_search_dimer |
|          | 62.6±0ms | 57.5±0ms |    0.92 | bench_eonclient.TimeSaddleSearchMorseDimer.time_saddle_search_dimer    |

@HaoZeke HaoZeke merged commit 0a2c0e4 into TheochemUI:main Mar 1, 2026
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