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Added XYZ engine, better logging, tests for forces in a separate XYZ file, etc.
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- README.md 50 additions, 2 deletionsREADME.md
- cp2kparser/__main__.py 9 additions, 0 deletionscp2kparser/__main__.py
- cp2kparser/engines/cp2kinputengine.py 5 additions, 3 deletionscp2kparser/engines/cp2kinputengine.py
- cp2kparser/engines/regexengine.py 15 additions, 14 deletionscp2kparser/engines/regexengine.py
- cp2kparser/engines/xyzengine.py 147 additions, 33 deletionscp2kparser/engines/xyzengine.py
- cp2kparser/generics/nomadlogging.py 11 additions, 3 deletionscp2kparser/generics/nomadlogging.py
- cp2kparser/generics/nomadparser.py 15 additions, 1 deletioncp2kparser/generics/nomadparser.py
- cp2kparser/implementation/parser.py 26 additions, 17 deletionscp2kparser/implementation/parser.py
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-RESTART.wfn 0 additions, 0 deletions...er/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-RESTART.wfn
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-pos-1.xyz 0 additions, 5 deletions...rser/tests/cp2k_2.6.2/forces/outputfile/0/H2O-2-pos-1.xyz
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-1.ener 1 addition, 1 deletioncp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-1.ener
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-RESTART.wfn 0 additions, 0 deletions...ser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-RESTART.wfn
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-pos-1.xyz 4 additions, 0 deletions...arser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl-pos-1.xyz
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.inp 6 additions, 7 deletionscp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.inp
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.out 367 additions, 0 deletionscp2kparser/tests/cp2k_2.6.2/forces/outputfile/0/NaCl.out
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-RESTART.wfn 0 additions, 0 deletions...er/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-RESTART.wfn
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-pos-1.xyz 0 additions, 5 deletions...rser/tests/cp2k_2.6.2/forces/outputfile/1/H2O-2-pos-1.xyz
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-1.ener 2 additions, 0 deletionscp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-1.ener
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-RESTART.wfn 0 additions, 0 deletions...ser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-RESTART.wfn
- cp2kparser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-pos-1.xyz 4 additions, 0 deletions...arser/tests/cp2k_2.6.2/forces/outputfile/1/NaCl-pos-1.xyz
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