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find the line index of viral in OUTCAR #352

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Merged
wanghan-iapcm merged 3 commits into from
Sep 1, 2022
Merged

find the line index of viral in OUTCAR #352

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3715f82
fix viral in analyze_block
HuangJiameng Aug 31, 2022
007df8a
check if in kB exist
HuangJiameng Sep 1, 2022
51502a7
fix typo viral -> virial
HuangJiameng Sep 1, 2022
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12 changes: 8 additions & 4 deletions dpdata/vasp/outcar.py
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Original file line number Diff line number Diff line change
Expand Up @@ -101,8 +101,8 @@ def analyze_block(lines, ntot, nelm, ml = False):
#select different searching tokens based on the ml label
energy_token = ['free energy TOTEN', 'free energy ML TOTEN']
energy_index = [4, 5]
viral_token = ['FORCE on cell =-STRESS in cart. coord. units', 'ML FORCE']
viral_index = [14, 4]
virial_token = ['FORCE on cell =-STRESS in cart. coord. units', 'ML FORCE']
virial_index = [14, 4]
cell_token = ['VOLUME and BASIS', 'ML FORCE']
cell_index = [5, 12]
ml_index = int(ml)
Expand All @@ -121,8 +121,12 @@ def analyze_block(lines, ntot, nelm, ml = False):
tmp_l = lines[idx+cell_index[ml_index]+dd]
cell.append([float(ss)
for ss in tmp_l.replace('-',' -').split()[0:3]])
elif viral_token[ml_index] in ii:
tmp_v = [float(ss) for ss in lines[idx+viral_index[ml_index]].split()[2:8]]
elif virial_token[ml_index] in ii:
in_kB_index = virial_index[ml_index]
while idx+in_kB_index < len(lines) and (not lines[idx+in_kB_index].split()[0:2] == ["in", "kB"]) :
in_kB_index += 1
assert(idx+in_kB_index < len(lines)),'ERROR: "in kB" is not found in OUTCAR. Unable to extract virial.'
tmp_v = [float(ss) for ss in lines[idx+in_kB_index].split()[2:8]]
virial = np.zeros([3,3])
virial[0][0] = tmp_v[0]
virial[1][1] = tmp_v[1]
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