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eaa6fd34

Commit eaa6fd34 authored 8 years ago by Himanen, Lauri (himanel1)

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NPT, NVT parsing.

parent 70e01898

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parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py 83 additions, 11 deletions

parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
test/unittests/cp2k_2.6.2/md/npt/H2O-md-1.ener 12 additions, 0 deletions

test/unittests/cp2k_2.6.2/md/npt/H2O-md-1.ener
test/unittests/cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz 88 additions, 0 deletions

test/unittests/cp2k_2.6.2/md/npt/H2O-md-pos-1.xyz
test/unittests/cp2k_2.6.2/md/npt/H2O-md.inp 76 additions, 0 deletions

test/unittests/cp2k_2.6.2/md/npt/H2O-md.inp
test/unittests/cp2k_2.6.2/md/npt/unittest.out 3305 additions, 0 deletions

test/unittests/cp2k_2.6.2/md/npt/unittest.out
test/unittests/cp2k_2.6.2/md/nvt/H2O-md-1.ener 12 additions, 0 deletions

test/unittests/cp2k_2.6.2/md/nvt/H2O-md-1.ener
test/unittests/cp2k_2.6.2/md/nvt/H2O-md-pos-1.xyz 88 additions, 0 deletions

test/unittests/cp2k_2.6.2/md/nvt/H2O-md-pos-1.xyz
test/unittests/cp2k_2.6.2/md/nvt/H2O-md.inp 72 additions, 0 deletions

test/unittests/cp2k_2.6.2/md/nvt/H2O-md.inp
test/unittests/cp2k_2.6.2/md/nvt/unittest.out 2561 additions, 0 deletions

test/unittests/cp2k_2.6.2/md/nvt/unittest.out
test/unittests/cp2k_2.6.2/run_tests.py 153 additions, 28 deletions

test/unittests/cp2k_2.6.2/run_tests.py

with 6450 additions and 39 deletions

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