Battery Electrolyte Benchmarks (Inter-Intra, Volume Scans)

[PKourtis]

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Summary

Inter-Intra: Evaluate model predictions of intra and inter molecular properties on a mix of LIB full electrolyte and neat solvent configs across a range of densities.

Co-authored-by: PKourtis panoskourtis12@gmail.com
Co-authored-by: imagdau i.b.magdau@gmail.com

Volume-Scans: Evaluate model energy predictions across a battery solvent and a battery electrolyte Volume Scan.

Linked issue

Battery Electrolyte Benchmarks (Inter-Intra, Volume Scans) --> Resolves #145

Progress

• Calculations
• Analysis
• Application
• Documentation

The tests require the package aseMolec for their analysis (https://github.com/imagdau/aseMolec.git)

One issue encountered is the Volume Scan structures are not visible when the scatter plot points are clicked. The structure visualiser is launched but the structures do not appear on it.

Testing

Tested on:

• mace-mp-0a
• mace-mp-0b3
• mace-mpa-0
• mace-omat-0
• mace-matpes-r2scan
• orb-v3-consv-inf-omat
• pet-mad
• uma-m-1p1-omat

New decorators/callbacks

Modified the plot_parity decorator function to plot a parity plot per model. More details are on #260

[PKourtis]

Added documentation as well.

[joehart2001]

does ase_ga need to be added as a dependency too?

No module named 'ase_ga'
...
E   ImportError: Cannot import ase_ga.utilities.
E   The ase.ga code has moved to a separate project, ase_ga:
E   https://github.com/dtu-energy/ase-ga .
E   Please install it using e.g. pip install ase-ga.

[joehart2001]

also for inter_intra your app file is app.inter instead of app_inter

[PKourtis]

ase_ga is not needed for this application. No need to add it to the dependencies.

[PKourtis]

Changed the inter_intra app file name to app_inter.

[joehart2001]

ase_ga is not needed for this application. No need to add it to the dependencies.

i get the import error out of the box when running the inter_intra test, when importing anaAtoms:

=============================================================================================== ERRORS ===============================================================================================
_________________________________________________________ ERROR collecting ml_peg/calcs/battery_electrolyte/inter_intra/calc_inter_intra.py __________________________________________________________
ImportError while importing test module '/Users/joehart/Desktop/0_Cambridge/0_MPhil_Scientific_Computing/MPhil_project/mlipx_testing/new_format/mlip-testing/ml_peg/calcs/battery_electrolyte/inter_intra/calc_inter_intra.py'.
Hint: make sure your test modules/packages have valid Python names.
Traceback:
.venv/lib/python3.12/site-packages/ase/ga/__init__.py:22: in __getattr__
    module = importlib.import_module(modulename)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
/opt/homebrew/Cellar/python@3.12/3.12.9/Frameworks/Python.framework/Versions/3.12/lib/python3.12/importlib/__init__.py:90: in import_module
    return _bootstrap._gcd_import(name[level:], package, level)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
<frozen importlib._bootstrap>:1387: in _gcd_import
    ???
<frozen importlib._bootstrap>:1360: in _find_and_load
    ???
<frozen importlib._bootstrap>:1310: in _find_and_load_unlocked
    ???
<frozen importlib._bootstrap>:488: in _call_with_frames_removed
    ???
<frozen importlib._bootstrap>:1387: in _gcd_import
    ???
<frozen importlib._bootstrap>:1360: in _find_and_load
    ???
<frozen importlib._bootstrap>:1324: in _find_and_load_unlocked
    ???
E   ModuleNotFoundError: No module named 'ase_ga'

The above exception was the direct cause of the following exception:
.venv/lib/python3.12/site-packages/_pytest/python.py:498: in importtestmodule
    mod = import_path(
.venv/lib/python3.12/site-packages/_pytest/pathlib.py:587: in import_path
    importlib.import_module(module_name)
/opt/homebrew/Cellar/python@3.12/3.12.9/Frameworks/Python.framework/Versions/3.12/lib/python3.12/importlib/__init__.py:90: in import_module
    return _bootstrap._gcd_import(name[level:], package, level)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
<frozen importlib._bootstrap>:1387: in _gcd_import
    ???
<frozen importlib._bootstrap>:1360: in _find_and_load
    ???
<frozen importlib._bootstrap>:1331: in _find_and_load_unlocked
    ???
<frozen importlib._bootstrap>:935: in _load_unlocked
    ???
.venv/lib/python3.12/site-packages/_pytest/assertion/rewrite.py:186: in exec_module
    exec(co, module.__dict__)
ml_peg/calcs/battery_electrolyte/inter_intra/calc_inter_intra.py:10: in <module>
    from aseMolec import anaAtoms
.venv/lib/python3.12/site-packages/aseMolec/anaAtoms.py:8: in <module>
    from ase.ga.utilities import get_rdf
.venv/lib/python3.12/site-packages/ase/ga/__init__.py:24: in __getattr__
    raise ImportError(f'Cannot import {modulename}.\n{msg}') from err
E   ImportError: Cannot import ase_ga.utilities.
E   The ase.ga code has moved to a separate project, ase_ga:
E   https://github.com/dtu-energy/ase-ga .
E   Please install it using e.g. pip install ase-ga.
E   Please import from ase_ga what would previously be imported from ase.ga.
E   ase.ga placeholders will be removed in a future release.

[PKourtis]

Fixed the anaAtoms import erorr. aseMolec now has ase-ga as a dependency so it will be installed automatically with aseMolec. No need to add it as a dependency here.