Kelvin

Quantum chemistry at non-zero temperature

Features

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.

Examples

see the examples

Tests

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 all
• python -m unittest test.py
• python -m pytest test.py
• pytest 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.