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Added some part of the basis set information, added atomic kind information,...
Added some part of the basis set information, added atomic kind information, added other misc stuff.
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- .gitignore 1 addition, 0 deletions.gitignore
- parser/parser-cp2k/cp2kparser/generic/inputparsing.py 17 additions, 0 deletionsparser/parser-cp2k/cp2kparser/generic/inputparsing.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py 143 additions, 8 deletions.../parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
- parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py 18 additions, 1 deletion...er/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py
- test/unittests/cp2k_2.6.2/electronic_structure_method/dft_no_input/unittest.out 7896 additions, 0 deletions...6.2/electronic_structure_method/dft_no_input/unittest.out
- test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-BFGS.Hessian 0 additions, 0 deletions...nic_structure_method/dft_plus_u/H2O-rks-diag-BFGS.Hessian
- test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag-pos-1.xyz 10 additions, 0 deletions...tronic_structure_method/dft_plus_u/H2O-rks-diag-pos-1.xyz
- test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/H2O-rks-diag.inp 85 additions, 0 deletions...2/electronic_structure_method/dft_plus_u/H2O-rks-diag.inp
- test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/RESTART-rks-diag 0 additions, 0 deletions...2/electronic_structure_method/dft_plus_u/RESTART-rks-diag
- test/unittests/cp2k_2.6.2/electronic_structure_method/dft_plus_u/unittest.out 734 additions, 0 deletions...2.6.2/electronic_structure_method/dft_plus_u/unittest.out
- test/unittests/cp2k_2.6.2/electronic_structure_method/mp2/H2O-01.inp 69 additions, 0 deletions...sts/cp2k_2.6.2/electronic_structure_method/mp2/H2O-01.inp
- test/unittests/cp2k_2.6.2/electronic_structure_method/mp2/unittest.out 1035 additions, 0 deletions...s/cp2k_2.6.2/electronic_structure_method/mp2/unittest.out
- test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/H2O_gas.xyz 5 additions, 0 deletions...ts/cp2k_2.6.2/electronic_structure_method/rpa/H2O_gas.xyz
- test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/RI_RPA_H2O.inp 82 additions, 0 deletions...cp2k_2.6.2/electronic_structure_method/rpa/RI_RPA_H2O.inp
- test/unittests/cp2k_2.6.2/electronic_structure_method/rpa/unittest.out 1228 additions, 0 deletions...s/cp2k_2.6.2/electronic_structure_method/rpa/unittest.out
- test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p1-1.out 22 additions, 0 deletions...ts/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p1-1.out
- test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p2-1.out 22 additions, 0 deletions...ts/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p2-1.out
- test/unittests/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p3-1.out 22 additions, 0 deletions...ts/cp2k_2.6.2/energy_force/Si_bulk8-nonbonded_nl_p3-1.out
- test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p1.out 46 additions, 0 deletions...nittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p1.out
- test/unittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p2.out 46 additions, 0 deletions...nittests/cp2k_2.6.2/energy_force/Si_bulk8_localLog_p2.out
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