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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 | 32 | ace |
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d | rwxr-xr-x | 153 | 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 | 148 | cp2k |
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d | rwxr-xr-x | 89 | crystal |
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d | rwxr-xr-x | 68 | demon |
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d | rwxr-xr-x | 32 | 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 | 59 | exciting |
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d | rwxr-xr-x | 52 | fleur |
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d | rwxr-xr-x | 54 | gamess_us |
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d | rwxr-xr-x | 146 | gaussian |
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d | rwxr-xr-x | 102 | 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 | 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 | 42 | octopus |
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d | rwxr-xr-x | 57 | onetep |
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d | rwxr-xr-x | 70 | openmx |
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d | rwxr-xr-x | 42 | 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 | 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-- | 1,486 | test_al.py |
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- | rw-r--r-- | 1,159 | test_bond_polarizability.py |
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- | rw-r--r-- | 2,067 | test_calculator.py |
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- | rw-r--r-- | 2,305 | test_ch4_energy.py |
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- | rw-r--r-- | 5,891 | test_dftd3.py |
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- | rw-r--r-- | 2,347 | test_gulp.py |
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- | rw-r--r-- | 1,273 | test_gulp_opt.py |
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- | rw-r--r-- | 1,618 | test_h2.py |
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- | rw-r--r-- | 1,530 | test_h2_bond_force.py |
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- | rw-r--r-- | 2,833 | test_h2morse.py |
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- | rw-r--r-- | 3,605 | test_lj.py |
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- | rw-r--r-- | 1,114 | test_mopac.py |
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- | rw-r--r-- | 552 | test_morse.py |
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- | rw-r--r-- | 477 | test_orca.py |
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- | rw-r--r-- | 704 | test_orca_qmmm.py |
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- | rw-r--r-- | 835 | test_polarizability.py |
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- | rw-r--r-- | 943 | test_si_stress.py |
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- | rw-r--r-- | 1,393 | test_traj.py |
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- | rw-r--r-- | 1,091 | test_ts09.py |