Quantum chemistry at non-zero temperature
The kelvin package contains some implementations of finite-temperature quantum chemical methods. In particular reference implementations of finite-temperature coupled cluster (FT-CC) methods are provided.
see the examples
The tests can be run individually from the kelvin/tests subdirectory. All tests can be run at once by running any of the following commands:
python kelvin/tests/test_suites.py allpython -m unittest test.pypython -m pytest test.pypytest test.py
Note that running all tests will take several hours. A subset of the tests can be run with python kelvin/tests/test_suites.py
and an even smaller subset of of the tests can be run with python test_ci.py.