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fix a bug in #397 #401

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Merged
wanghan-iapcm merged 5 commits into from
Dec 22, 2022
Merged

fix a bug in #397 #401

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cb74295
fix bug in #397
njzjz Dec 21, 2022
652b255
add tests
njzjz Dec 21, 2022
758e9d7
fix bug
njzjz Dec 21, 2022
eadc63d
Update test_gaussian_gjf.py
njzjz Dec 21, 2022
5d37d50
Update test_gaussian_gjf.py
njzjz Dec 21, 2022
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2 changes: 1 addition & 1 deletion dpdata/gaussian/gjf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -234,7 +234,7 @@ def make_gaussian_input(
cell = sys_data['cells'][0]
for ii in range(3):
# use TV as atomic symbol, see https://gaussian.com/pbc/
buff.append('TV %f %f %f' % (symbol, *cell[ii]))
buff.append('TV %f %f %f' % (*cell[ii],))
if basis_set is not None:
# custom basis set
buff.extend(['', basis_set, ''])
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14 changes: 14 additions & 0 deletions tests/test_gaussian_gjf.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
import unittest
import os

from context import dpdata


class TestGaussianGJF(unittest.TestCase):
def setUp (self) :
self.system = dpdata.LabeledSystem('poscars/OUTCAR.h2o.md',
fmt = 'vasp/outcar')

def test_dump_gaussian_gjf(self):
self.system.to_gaussian_gjf('tmp.gjf', keywords="force b3lyp/6-31g*")
os.remove('tmp.gjf')