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python-ase 3.24.0-1
  • links: PTS, VCS
  • area: main
  • in suites: trixie
  • size: 15,448 kB
  • sloc: python: 144,945; xml: 2,728; makefile: 113; javascript: 47

Folder: calculator

d .. (parent)
d d rwxr-xr-x 88 abinit
d d rwxr-xr-x 87 ace
d d rwxr-xr-x 118 aims
d d rwxr-xr-x 56 amber
d d rwxr-xr-x 67 castep
d d rwxr-xr-x 4,096 cp2k
d d rwxr-xr-x 109 crystal
d d rwxr-xr-x 84 demon
d d rwxr-xr-x 54 demonnano
d d rwxr-xr-x 4,096 dftb
d d rwxr-xr-x 87 dmol
d d rwxr-xr-x 54 elk
d d rwxr-xr-x 59 espresso
d d rwxr-xr-x 127 exciting
d d rwxr-xr-x 88 gamess_us
d d rwxr-xr-x 111 gaussian
d d rwxr-xr-x 128 gpaw_
d d rwxr-xr-x 58 gromacs
d d rwxr-xr-x 4,096 kim
d d rwxr-xr-x 56 lammps
d d rwxr-xr-x 4,096 lammpslib
d d rwxr-xr-x 4,096 lammpsrun
d d rwxr-xr-x 4,096 nwchem
d d rwxr-xr-x 54 octopus
d d rwxr-xr-x 57 onetep
d d rwxr-xr-x 92 openmx
d d rwxr-xr-x 57 plumed
d d rwxr-xr-x 64 psi4
d d rwxr-xr-x 67 qchem
d d rwxr-xr-x 4,096 siesta
d d rwxr-xr-x 4,096 socketio
d d rwxr-xr-x 4,096 turbomole
d d rwxr-xr-x 4,096 vasp
- - rw-r--r-- 0 __init__.py
- - rw-r--r-- 927 conftest.py
- - rw-r--r-- 1,212 test_al.py
- - rw-r--r-- 1,129 test_bond_polarizability.py
- - rw-r--r-- 2,068 test_calculator.py
- - rw-r--r-- 1,389 test_ch4_energy.py
- - rw-r--r-- 9,529 test_command.py
- - rw-r--r-- 7,515 test_dftd3.py
- - rw-r--r-- 3,265 test_eam.py
- - rw-r--r-- 1,209 test_eam_run.py
- - rw-r--r-- 1,054 test_fd.py
- - rw-r--r-- 2,910 test_gulp.py
- - rw-r--r-- 1,315 test_gulp_opt.py
- - rw-r--r-- 1,147 test_h2.py
- - rw-r--r-- 1,636 test_h2_bond_force.py
- - rw-r--r-- 2,732 test_h2morse.py
- - rw-r--r-- 12,585 test_harmonic.py
- - rw-r--r-- 3,634 test_lj.py
- - rw-r--r-- 1,943 test_mopac.py
- - rw-r--r-- 1,530 test_mopac_version.py
- - rw-r--r-- 1,471 test_morse.py
- - rw-r--r-- 2,789 test_orca.py
- - rw-r--r-- 700 test_orca_qmmm.py
- - rw-r--r-- 801 test_polarizability.py
- - rw-r--r-- 1,123 test_si_stress.py
- - rw-r--r-- 2,753 test_subprocess_calculator.py
- - rw-r--r-- 869 test_traj.py
- - rw-r--r-- 1,946 test_ts09.py