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Better reading of trajectory files, more detailed geo_opt parsing.
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- parser/parser-cp2k/cp2kparser/generic/configurationreading.py 70 additions, 23 deletions...er/parser-cp2k/cp2kparser/generic/configurationreading.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 62 additions, 3 deletions...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
- test/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-BFGS.Hessian 0 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-BFGS.Hessian
- test/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-pos-1.xyz 175 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/bfgs/H2O-pos-1.xyz
- test/unittests/cp2k_2.6.2/geo_opt/bfgs/geo_opt.inp 80 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/bfgs/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/bfgs/unittest.out 7984 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/bfgs/unittest.out
- test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp 7 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out 1188 additions, 264 deletionstest/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out
- test/unittests/cp2k_2.6.2/geo_opt/lbfgs/H2O-pos-1.xyz 60 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/lbfgs/H2O-pos-1.xyz
- test/unittests/cp2k_2.6.2/geo_opt/lbfgs/geo_opt.inp 80 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/lbfgs/geo_opt.inp
- test/unittests/cp2k_2.6.2/geo_opt/lbfgs/unittest.out 5993 additions, 0 deletionstest/unittests/cp2k_2.6.2/geo_opt/lbfgs/unittest.out
- test/unittests/cp2k_2.6.2/run_tests.py 13 additions, 1 deletiontest/unittests/cp2k_2.6.2/run_tests.py
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