Related Issues (20)
- Test out the usable versions of Python HOT 1
- Dependency on `bigfloat` package HOT 2
- Seperate plotter and converter HOT 2
- Should we make a docker image of `qha`?
- TODO: Change configuration degeneracies according to paper HOT 1
- “All files should be saved in the './results' directory” should change along with settings HOT 5
- Adaptive `volume_ratio` setting
- TODO: Inaccurate `plot_results` and `volume_ratio` keywords in document HOT 2
- `partition_functions_for_each_configuration` is actually the partition function for all configurations HOT 5
- `test_read_ice_input` fails because test data have been reanmed HOT 1
- `test_ho_free_energy` fails because of numerical error HOT 1
- `YAMLLoadWarning: calling yaml.load() without Loader=... is deprecated` HOT 1
- Deprecate `bigfloat`, use `mpmath` HOT 1
- `mpmath.workprec` and `bigfloat.precision`
- Add Travis CI automatic tests HOT 1
- Population of each configuration in multi-configuration calculation
- Fix `pyyaml` error HOT 1
- Split numbers when reading QE's `matdyn` output
- anisotropic crystal & fixed volume energies with castep
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