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c8fbaf28

Commit c8fbaf28 authored 8 years ago by Himanen, Lauri (himanel1)

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Created new cp2k specific metainfo for the quickstep calculation which required some modifications.

parent f4e2a529

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parser/parser-cp2k/cp2kparser/generic/utils.py 12 additions, 0 deletions

parser/parser-cp2k/cp2kparser/generic/utils.py
parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py 30 additions, 32 deletions

.../parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 74 additions, 56 deletions

...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
parser/parser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py 36 additions, 3 deletions

...ser-cp2k/cp2kparser/versions/cp2k262/singlepointparser.py
src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala 1 addition, 0 deletions

src/main/scala/eu/nomad_lab/parsers/Cp2kParser.scala
test/unittests/cp2k_2.6.2/run_tests.py 28 additions, 25 deletions

test/unittests/cp2k_2.6.2/run_tests.py

with 181 additions and 116 deletions

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