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Fixed issue in reading xyz-files with ASE, added support for reading REFTRAJ files.
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- parser/parser-cp2k/cp2kparser/parser.py 1 addition, 0 deletionsparser/parser-cp2k/cp2kparser/parser.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py 10 additions, 1 deletion...r/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py 14 additions, 1 deletion...er/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py 21 additions, 7 deletionsparser/parser-cp2k/cp2kparser/versions/cp2k262/mdparser.py
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/BASIS_SET 1730 additions, 0 deletions...2k_2.6.2/geometries/input_xyz_malformed_comment/BASIS_SET
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/POTENTIAL 3778 additions, 0 deletions...2k_2.6.2/geometries/input_xyz_malformed_comment/POTENTIAL
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/dftd3.dat 16194 additions, 0 deletions...2k_2.6.2/geometries/input_xyz_malformed_comment/dftd3.dat
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-1.restart 228 additions, 0 deletions...6.2/geometries/input_xyz_malformed_comment/gopt-1.restart
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-1.restart.bak-1 228 additions, 0 deletions...ometries/input_xyz_malformed_comment/gopt-1.restart.bak-1
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-1.restart.bak-2 228 additions, 0 deletions...ometries/input_xyz_malformed_comment/gopt-1.restart.bak-2
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-1.restart.bak-3 228 additions, 0 deletions...ometries/input_xyz_malformed_comment/gopt-1.restart.bak-3
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-BFGS.Hessian 0 additions, 0 deletions.../geometries/input_xyz_malformed_comment/gopt-BFGS.Hessian
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-RESTART-1_10.wfn 0 additions, 0 deletions...metries/input_xyz_malformed_comment/gopt-RESTART-1_10.wfn
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-dosfile-ALPHA_k1-1.pdos 8822 additions, 0 deletions.../input_xyz_malformed_comment/gopt-dosfile-ALPHA_k1-1.pdos
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-dosfile-BETA_k1-1.pdos 8822 additions, 0 deletions...s/input_xyz_malformed_comment/gopt-dosfile-BETA_k1-1.pdos
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-forces-1_0.xyz 37 additions, 0 deletions...eometries/input_xyz_malformed_comment/gopt-forces-1_0.xyz
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-forces-1_1.xyz 37 additions, 0 deletions...eometries/input_xyz_malformed_comment/gopt-forces-1_1.xyz
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-forces-1_10.xyz 37 additions, 0 deletions...ometries/input_xyz_malformed_comment/gopt-forces-1_10.xyz
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-forces-1_2.xyz 37 additions, 0 deletions...eometries/input_xyz_malformed_comment/gopt-forces-1_2.xyz
- regtests/cp2k_2.6.2/geometries/input_xyz_malformed_comment/gopt-forces-1_3.xyz 37 additions, 0 deletions...eometries/input_xyz_malformed_comment/gopt-forces-1_3.xyz
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