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nomad-lab
parser-nwchem
Commits
799d55bf
Commit
799d55bf
authored
Sep 27, 2016
by
Lauri Himanen
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Removed some reoccurring components, fixed issues with empty MD information.
parent
ccb9a878
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2
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94 additions
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102 deletions
+94
-102
parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py
...arser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py
+1
-1
parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
...arser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
+93
-101
No files found.
parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py
View file @
799d55bf
...
...
@@ -339,8 +339,8 @@ class TestDFTGaussianGeoOpt(unittest.TestCase):
]),
"hartree/bohr"
)
self
.
assertEqual
(
len
(
result
),
4
)
self
.
assertTrue
(
np
.
array_equal
(
result
[
-
1
,
:,
:],
expected_end
))
self
.
assertEqual
(
len
(
result
),
4
)
def
test_energy_total
(
self
):
result
=
self
.
results
[
"energy_total"
]
...
...
parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py
View file @
799d55bf
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