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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
9 stars 8 forks source link

ENH: Added a module dedicated to the construction of ARMC PES descriptors. #193

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Currently includes:

TODO: Add tests in a future PR.

Examples

An example where the (mean) bluk modulus is used as PES descriptor.

pes:
    bulk_modulus:
        func: FOX.properties.get_bulk_modulus.from_result
        ref: [1.0]
        kwargs:
            reduction: mean
codecov[bot] commented 3 years ago

Codecov Report

Merging #193 (c31b185) into master (038a11d) will decrease coverage by 0.62%. The diff coverage is 62.05%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #193      +/-   ##
==========================================
- Coverage   75.65%   75.02%   -0.63%     
==========================================
  Files          55       61       +6     
  Lines        5784     6011     +227     
  Branches      975     1004      +29     
==========================================
+ Hits         4376     4510     +134     
- Misses       1162     1243      +81     
- Partials      246      258      +12
Impacted Files Coverage Δ
FOX/io/read_volume.py 53.84% <53.84%> (ø)
FOX/properties/pressure.py 55.81% <55.81%> (ø)
FOX/properties/bulk_modulus.py 58.97% <58.97%> (ø)
FOX/properties/base.py 62.03% <62.03%> (ø)
FOX/io/read_temp.py 66.66% <66.66%> (ø)
FOX/io/__init__.py 100.00% <100.00%> (ø)
FOX/io/read_xyz.py 72.72% <100.00%> (-0.81%) :arrow_down:
FOX/properties/__init__.py 100.00% <100.00%> (ø)
FOX/armc/armc_pt.py 85.00% <0.00%> (-2.50%) :arrow_down:
FOX/io/hdf5_utils.py 79.20% <0.00%> (-1.17%) :arrow_down:
... and 8 more

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