data/wbm/compile_wbm_test_set.py: various errors

[pbenner]

I've attached a patch that fixes most issues for me. However, two asserts fail:

assert n_corrected == 100_930, f"{n_corrected=} expected 100,930"
assert df_summary.e_correction_per_atom_mp2020.mean().round(4) == -0.1069

Also I get:

Traceback (most recent call last):
  File "/home/pbenner/.local/opt/anaconda3/envs/mace/lib/python3.11/site-packages/pymatgen/analysis/phase_diagram.py", line 1776, in get_decomposition
    pd = self.get_pd_for_entry(comp)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/pbenner/.local/opt/anaconda3/envs/mace/lib/python3.11/site-packages/pymatgen/analysis/phase_diagram.py", line 1763, in get_pd_for_entry
    raise ValueError(f"No suitable PhaseDiagrams found for {entry}.")
ValueError: No suitable PhaseDiagrams found for Ac6 U2.

And:

  File "/home/pbenner/.local/opt/anaconda3/envs/mace/lib/python3.11/site-packages/pymatgen/analysis/phase_diagram.py", line 1782, in get_decomposition
    return _get_slsqp_decomp(comp, competing_entries)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/pbenner/.local/opt/anaconda3/envs/mace/lib/python3.11/site-packages/pymatgen/analysis/phase_diagram.py", line 2088, in _get_slsqp_decomp
    Es = np.array([comp_entry.energy_per_atom for comp_entry in competing_entries])
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/pbenner/.local/opt/anaconda3/envs/mace/lib/python3.11/site-packages/pymatgen/analysis/phase_diagram.py", line 2088, in <listcomp>
    Es = np.array([comp_entry.energy_per_atom for comp_entry in competing_entries])
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/pbenner/.local/opt/anaconda3/envs/mace/lib/python3.11/site-packages/pymatgen/entries/__init__.py", line 87, in energy_per_atom
    return self.energy / self.composition.num_atoms
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/pbenner/.local/opt/anaconda3/envs/mace/lib/python3.11/site-packages/pymatgen/core/composition.py", line 497, in num_atoms
    return self._n_atoms
           ^^^^^^^^^^^^^
AttributeError: 'Composition' object has no attribute '_n_atoms'. Did you mean: '_natoms'?

> pip list | grep pymatgen
pymatgen                  2024.7.18

[janosh]

thanks for reporting @pbenner. that script is surprisingly high-entropy, stuff keeps breaking. that _n_atoms error in particular is strange. i'll rerun your patch in a bit to see which errors i can reproduce.

[janosh]

@pbenner have a look at 20c752a and a2d7add in #122. those should fix both PatchedPhaseDiagram errors you encountered.

re the formerly 100,930 WBM computed entries of which only 99k now receive MP2020 corrections, I added this comment which might explain the discrepancy but i'm not sure. maybe @mkhorton can comment if there could be any edge cases where strict_anions="no_check" wouldn't result in the previous MP2020 behavior materialsproject/pymatgen#3803

matbench-discovery/data/wbm/compile_wbm_test_set.py

Lines 548 to 555 in a2d7add

	# TODO 2024-08-07 n_corrected used to be 100,930, may have changed as a result of the
	# new strict_anions kwarg added in https://github.com/materialsproject/pymatgen/pull/3803
	# but strict_anions="no_check" which is meant to restore the pre-3803 behavior now
	# results in 99_000 corrected entries, which is closest one to the old number compared
	# to the other strict_anions options "require_exact" and "require_bound"
	assert n_corrected == 99_000, f"{n_corrected=:,} expected 100,930"
	df_summary["e_correction_per_atom_mp2020"] = [