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if cp2k output is not converged, return the sys len = 0 #184

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Merged
amcadmus merged 5 commits into from
Aug 9, 2021
Merged

if cp2k output is not converged, return the sys len = 0 #184

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3a573d0
if cp2k output is not converged, return the sys len = 0
robinzyb Aug 3, 2021
c13e014
modify the cp2k output code
robinzyb Aug 4, 2021
cec14c6
add cp2k non converge output unittest
robinzyb Aug 9, 2021
c5e8e8c
add unittest for noncon output
robinzyb Aug 9, 2021
d4323c5
modify the unittest name
robinzyb Aug 9, 2021
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10 changes: 9 additions & 1 deletion dpdata/cp2k/output.py
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Original file line number Diff line number Diff line change
Expand Up @@ -217,14 +217,22 @@ def get_frames (fname) :
eV = 2.72113838565563E+01 # hatree to eV
angstrom = 5.29177208590000E-01 # Bohr to Angstrom
GPa = 160.21766208 # 1 eV/(Angstrom^3) = 160.21 GPa
fp = open(fname)
atom_symbol_list = []
cell = []
coord = []
force = []
stress = []
cell_count = 0
coord_count = 0

fp = open(fname)
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# check if output is converged, if not, return sys = 0
content = fp.read()
count = content.count('SCF run converged')
if count == 0:
return [], [], [], [], [], [], [], []

fp.seek(0)
for idx, ii in enumerate(fp) :
if ('CELL| Vector' in ii) and (cell_count < 3) :
cell.append(ii.split()[4:7])
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