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[Fix] Include #TOTAL ENERGY# check in get_energy function of abacus/[md,relax].py #950

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[Fix] Include #TOTAL ENERGY# check in get_energy function of abacus/[md,relax].py #950

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f17161e
Include total energy check in get_energy function
ZhouXY-PKU Mar 12, 2026
6c19c19
Update relax.py
ZhouXY-PKU Mar 13, 2026
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2 changes: 1 addition & 1 deletion dpdata/abacus/md.py
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Original file line number Diff line number Diff line change
Expand Up @@ -135,7 +135,7 @@ def get_energy(outlines, ndump, dump_freq):
energy = []
nenergy = 0
for line_idx, line in enumerate(outlines):
if "final etot is" in line:
if "final etot is" in line or "#TOTAL ENERGY#" in line:
if nenergy % dump_freq == 0:
energy.append(float(line.split()[-2]))
nenergy += 1
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2 changes: 1 addition & 1 deletion dpdata/abacus/relax.py
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Expand Up @@ -94,7 +94,7 @@ def get_coords_from_log(loglines, natoms):
list(map(lambda x: float(x) * a0, loglines[i + k].split()[0:3]))
)

elif line[1:14] == "final etot is":
elif line[1:14] == "final etot is" or "#TOTAL ENERGY#" in line:
# add the energy for previous structures whose SCF is not converged
while len(energy) < len(coords) - 1:
energy.append(np.nan)
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