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52e6a24d

Commit 52e6a24d authored 9 years ago by Himanen, Lauri (himanel1)

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The optimised geometry is now read from an external file with ASE.

parent 48047674

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parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py 5 additions, 9 deletions

.../parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 36 additions, 6 deletions

...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py 38 additions, 14 deletions

...er/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py 6 additions, 0 deletions

...ser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out 0 additions, 9 deletions

test/unittests/cp2k_2.6.2/geo_opt/H2O-nonbonded_nl_p0-1.out
test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz 0 additions, 60 deletions

test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz
test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp 0 additions, 80 deletions

test/unittests/cp2k_2.6.2/geo_opt/geo_opt.inp
test/unittests/cp2k_2.6.2/geo_opt/unittest.out 0 additions, 30642 deletions

test/unittests/cp2k_2.6.2/geo_opt/unittest.out
test/unittests/cp2k_2.6.2/run_tests.py 28 additions, 4 deletions

test/unittests/cp2k_2.6.2/run_tests.py

with 113 additions and 30824 deletions

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