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Diffstat (limited to 'science/py-pymbd/files/example.py')
| -rw-r--r-- | science/py-pymbd/files/example.py | 6 |
1 files changed, 6 insertions, 0 deletions
diff --git a/science/py-pymbd/files/example.py b/science/py-pymbd/files/example.py new file mode 100644 index 000000000000..31037cd7f2ce --- /dev/null +++ b/science/py-pymbd/files/example.py @@ -0,0 +1,6 @@ +from pymbd import mbd_energy_species +from pymbd.fortran import MBDGeom + +energy = mbd_energy_species([(0, 0, 0), (0, 0, 7.5)], ['Ar', 'Ar'], [1, 1], 0.83) + +print("energy="+str(energy)) |