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Working on reading different atomic coordinate files
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- README.md 10 additions, 6 deletionsREADME.md
- cp2kparser/engines/atomsengine.py 40 additions, 13 deletionscp2kparser/engines/atomsengine.py
- cp2kparser/implementation/autoparser.py 2 additions, 0 deletionscp2kparser/implementation/autoparser.py
- cp2kparser/implementation/parser.py 20 additions, 11 deletionscp2kparser/implementation/parser.py
- cp2kparser/tests/cp2k_2.6.2/particle_number/ase_coord_creater.py 5 additions, 0 deletions...ser/tests/cp2k_2.6.2/particle_number/ase_coord_creater.py
- cp2kparser/tests/cp2k_2.6.2/particle_number/cif/n/NaCl-RESTART.wfn 0 additions, 0 deletions...r/tests/cp2k_2.6.2/particle_number/cif/n/NaCl-RESTART.wfn
- cp2kparser/tests/cp2k_2.6.2/particle_number/cif/n/NaCl.inp 48 additions, 0 deletionscp2kparser/tests/cp2k_2.6.2/particle_number/cif/n/NaCl.inp
- cp2kparser/tests/cp2k_2.6.2/particle_number/cif/n/NaCl.out 300 additions, 0 deletionscp2kparser/tests/cp2k_2.6.2/particle_number/cif/n/NaCl.out
- cp2kparser/tests/cp2k_2.6.2/particle_number/cif/n/coords.cif 19 additions, 0 deletionscp2kparser/tests/cp2k_2.6.2/particle_number/cif/n/coords.cif
- cp2kparser/tests/cp2k_2.6.2/particle_number/inputfile/multiplication/NaCl-RESTART.wfn 0 additions, 0 deletions...particle_number/inputfile/multiplication/NaCl-RESTART.wfn
- cp2kparser/tests/cp2k_2.6.2/particle_number/inputfile/multiplication/NaCl.inp 51 additions, 0 deletions...k_2.6.2/particle_number/inputfile/multiplication/NaCl.inp
- cp2kparser/tests/cp2k_2.6.2/particle_number/inputfile/multiplication/NaCl.out 308 additions, 0 deletions...k_2.6.2/particle_number/inputfile/multiplication/NaCl.out
- cp2kparser/tests/cp2k_2.6.2/particle_number/mdcrd/n/NaCl-RESTART.wfn 0 additions, 0 deletions...tests/cp2k_2.6.2/particle_number/mdcrd/n/NaCl-RESTART.wfn
- cp2kparser/tests/cp2k_2.6.2/particle_number/mdcrd/n/NaCl.inp 0 additions, 1 deletioncp2kparser/tests/cp2k_2.6.2/particle_number/mdcrd/n/NaCl.inp
- cp2kparser/tests/cp2k_2.6.2/particle_number/mdcrd/n/NaCl.out 305 additions, 0 deletionscp2kparser/tests/cp2k_2.6.2/particle_number/mdcrd/n/NaCl.out
- cp2kparser/tests/cp2k_2.6.2/particle_number/mdcrd/n/coords.xyz 2 additions, 1 deletion...arser/tests/cp2k_2.6.2/particle_number/mdcrd/n/coords.xyz
- cp2kparser/tests/cp2k_2.6.2/particle_number/pdb/n/NaCl-RESTART.wfn 0 additions, 0 deletions...r/tests/cp2k_2.6.2/particle_number/pdb/n/NaCl-RESTART.wfn
- cp2kparser/tests/cp2k_2.6.2/particle_number/pdb/n/NaCl.inp 48 additions, 0 deletionscp2kparser/tests/cp2k_2.6.2/particle_number/pdb/n/NaCl.inp
- cp2kparser/tests/cp2k_2.6.2/particle_number/pdb/n/NaCl.out 98 additions, 98 deletionscp2kparser/tests/cp2k_2.6.2/particle_number/pdb/n/NaCl.out
- cp2kparser/tests/cp2k_2.6.2/particle_number/pdb/n/coords.pdb 4 additions, 0 deletionscp2kparser/tests/cp2k_2.6.2/particle_number/pdb/n/coords.pdb
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