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fe5b18d0

Commit fe5b18d0 authored 9 years ago by Himanen, Lauri (himanel1)

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Started adding support for geoopt.

parent e83d29d7

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Changes 6

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.gitignore 7 additions, 2 deletions

.gitignore
parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py 17 additions, 2 deletions

.../parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 80 additions, 0 deletions

...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
test/unittests/cp2k_2.6.2/geo_opt/H2O-pos-1.xyz 0 additions, 15 deletions

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

test/unittests/cp2k_2.6.2/geo_opt/H2O.inp
test/unittests/cp2k_2.6.2/geo_opt/H2O.out 0 additions, 5665 deletions

test/unittests/cp2k_2.6.2/geo_opt/H2O.out

with 104 additions and 5764 deletions

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