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Folder: calculator
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.. (parent) | |||
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d | rwxr-xr-x | 88 | abinit |
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d | rwxr-xr-x | 87 | ace |
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d | rwxr-xr-x | 118 | aims |
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d | rwxr-xr-x | 56 | amber |
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d | rwxr-xr-x | 67 | castep |
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d | rwxr-xr-x | 4,096 | cp2k |
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d | rwxr-xr-x | 109 | crystal |
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d | rwxr-xr-x | 84 | demon |
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d | rwxr-xr-x | 54 | demonnano |
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d | rwxr-xr-x | 4,096 | dftb |
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d | rwxr-xr-x | 87 | dmol |
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d | rwxr-xr-x | 54 | elk |
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d | rwxr-xr-x | 59 | espresso |
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d | rwxr-xr-x | 127 | exciting |
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d | rwxr-xr-x | 88 | gamess_us |
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d | rwxr-xr-x | 111 | gaussian |
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d | rwxr-xr-x | 128 | gpaw_ |
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d | rwxr-xr-x | 58 | gromacs |
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d | rwxr-xr-x | 4,096 | kim |
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d | rwxr-xr-x | 56 | lammps |
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d | rwxr-xr-x | 4,096 | lammpslib |
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d | rwxr-xr-x | 4,096 | lammpsrun |
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d | rwxr-xr-x | 4,096 | nwchem |
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d | rwxr-xr-x | 54 | octopus |
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d | rwxr-xr-x | 57 | onetep |
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d | rwxr-xr-x | 92 | openmx |
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d | rwxr-xr-x | 57 | plumed |
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d | rwxr-xr-x | 64 | psi4 |
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d | rwxr-xr-x | 67 | qchem |
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d | rwxr-xr-x | 4,096 | siesta |
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d | rwxr-xr-x | 4,096 | socketio |
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d | rwxr-xr-x | 4,096 | turbomole |
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d | rwxr-xr-x | 4,096 | vasp |
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- | rw-r--r-- | 0 | __init__.py |
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- | rw-r--r-- | 938 | conftest.py |
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- | rw-r--r-- | 1,223 | test_al.py |
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- | rw-r--r-- | 1,140 | test_bond_polarizability.py |
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- | rw-r--r-- | 2,079 | test_calculator.py |
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- | rw-r--r-- | 1,400 | test_ch4_energy.py |
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- | rw-r--r-- | 9,467 | test_command.py |
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- | rw-r--r-- | 7,526 | test_dftd3.py |
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- | rw-r--r-- | 3,276 | test_eam.py |
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- | rw-r--r-- | 1,741 | test_eam_run.py |
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- | rw-r--r-- | 2,034 | test_fd.py |
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- | rw-r--r-- | 2,921 | test_gulp.py |
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- | rw-r--r-- | 1,326 | test_gulp_opt.py |
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- | rw-r--r-- | 1,158 | test_h2.py |
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- | rw-r--r-- | 1,647 | test_h2_bond_force.py |
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- | rw-r--r-- | 2,743 | test_h2morse.py |
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- | rw-r--r-- | 12,596 | test_harmonic.py |
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- | rw-r--r-- | 3,645 | test_lj.py |
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- | rw-r--r-- | 1,954 | test_mopac.py |
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- | rw-r--r-- | 1,541 | test_mopac_version.py |
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- | rw-r--r-- | 1,902 | test_morse.py |
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- | rw-r--r-- | 2,800 | test_orca.py |
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- | rw-r--r-- | 711 | test_orca_qmmm.py |
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- | rw-r--r-- | 812 | test_polarizability.py |
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- | rw-r--r-- | 1,134 | test_si_stress.py |
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- | rw-r--r-- | 2,764 | test_subprocess_calculator.py |
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- | rw-r--r-- | 7,992 | test_tersoff.py |
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- | rw-r--r-- | 880 | test_traj.py |
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- | rw-r--r-- | 1,957 | test_ts09.py |