ElliottKasoar
commented
1 year ago Since the file reader function reads the indices -1 and -2 , currently this plots internal units in some cases e.g.:
# 1 index Structure index.
# 2 N Number of atoms in structure.
# 3 Eref_phys Reference potential energy (physical units, atomic energy offsets added).
# 4 Ennp_phys NNP potential energy (physical units, atomic energy offsets added).
# 5 Eref_int Reference potential energy (internal units).
# 6 Ennp_int NNP potential energy (internal units).
#########################################################################################
# 1 2 3 4 5 6
# index N Eref_phys Ennp_phys Eref_int Ennp_int
#########################################################################################It may be worth changing this to read indices 2 and 3 instead to plot physical units.
Adds plots from files created by nnp-dataset (see #17).