https://gitlab.com/januseriksen/pymbe
Tip revision: 5eb5bdd676e2cc89ce5ebf5086b561db5243e0f1 authored by Jonas Greiner on 02 February 2022, 13:46:44 UTC
Add warning for open-shell cc calcs.
Add warning for open-shell cc calcs.
Tip revision: 5eb5bdd
File | Mode | Size |
---|---|---|
examples | ||
tests | ||
__init__.py | -rw-r--r-- | 251 bytes |
driver.py | -rwxr-xr-x | 10.4 KB |
expansion.py | -rwxr-xr-x | 12.1 KB |
interface.py | -rwxr-xr-x | 4.5 KB |
kernel.py | -rwxr-xr-x | 12.7 KB |
mbe.py | -rwxr-xr-x | 19.1 KB |
output.py | -rwxr-xr-x | 10.1 KB |
parallel.py | -rwxr-xr-x | 7.6 KB |
purge.py | -rwxr-xr-x | 5.5 KB |
pymbe.py | -rwxr-xr-x | 4.0 KB |
pytest.ini | -rw-r--r-- | 63 bytes |
results.py | -rwxr-xr-x | 27.9 KB |
settings.py.example | -rw-r--r-- | 216 bytes |
setup.py | -rwxr-xr-x | 23.3 KB |
tools.py | -rwxr-xr-x | 17.2 KB |
wrapper.py | -rw-r--r-- | 45.8 KB |