MLFF in VASP seems to corrupt the OUTCAR structure and the original ASE parser won't work. vasprun.xml is complete but does not follow the <calculation> tag hierarchy. As a quick fix, this PR just do a pre-filtration of OUTCAR fields to convert lines like "ML energy without entropy" to normal OUTCAR outputs.
[x] utils.py add pre-filtration function
[x] Add test cases for parser ML_ISTART = 0, 1, or 2
[x] Example for BFGS + MLFF (online, inference-only)
PR to #39
MLFF in VASP seems to corrupt the OUTCAR structure and the original ASE parser won't work.
vasprun.xmlis complete but does not follow the<calculation>tag hierarchy. As a quick fix, this PR just do a pre-filtration of OUTCAR fields to convert lines like "ML energy without entropy" to normal OUTCAR outputs.utils.pyadd pre-filtration function