Phono3py

Latest version: v3.10.0

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1.18.2

- Initial version of phono3py loader (`phono3py.load`) was implemented. See
docstring of `phono3py.load`.

1.18.1

- Fix of phono3py-kaccum to follow the latest phonopy.

1.18.0

- Maintenance release

1.17.0

- `--cfz` option was made to subtract residual forces. See {ref}`cfz_option`.
- `--cutoff-pair` was made to override the cutoff pair distance written in
`disp_fc3.yaml` when using on calculating force constants. This is useful when
checking cutoff distance dependency. So the use case of having fully computed
`FORCES_FC3` is assumed.
- TURBOMOLE interface is provided by Antti Karttunen (`--turbomole`).
- Compatibility of `fc2.hdf5` and `force_constants.hdf5` was improved for all
calculators to store physical unit information in the hdf5 file. See
{ref}`file_format_compatibility`.

1.16.0

- Bug fixes and catching up the updates of phonopy.
- Most of hdf5 output files are compressed by `gzip` as default. This
compression can be set off, see {ref}`hdf5_compression_option`.
- (Experimental) `phono3py` command accepts `phono3py.yaml` type file as an
input crystal structure by `-c` option. When `DIM` and any structure file are
not given, `phono3py_disp.yaml` (primary) or `phono3py.yaml` (secondary) is
searched in the current directory. Then `phono3py.yaml` type file is used as
the input. By this, semi-automatic phono3py mode is invocked, which acts as

1. `supercell_matrix` corresponding to `DIM` in the `phono3py.yaml` type file
is used if it exists.
2. `phonon_supercell_matrix` corresponding to `DIM_FC2` in the `phono3py.yaml`
type file is used if it exists.
3. `primitive_matrix` in the `phono3py.yaml` type file is used if it exists.
Otherwise, set `PRIMITIVE_AXES = AUTO` when `PRIMITIVE_AXES` is not given.
4. NAC params are read (`NAC = .TRUE.`) if NAC params are contained (primary)
in the `phono3py.yaml` type file or if `BORN` file exists in the current
directory (secondary).

1.14.3

- Update to work with phonopy v1.14.2.
- Ph-ph interaction can be read (`--read-pp`) and write (`--write-pp`) in RTA
thermal conductivity calculation, too. Mind that the data stored are different
with and without `--full-pp`. Wihtout `--full-pp` the data are stored in
complicated way to save data side, so it is not considered readable by usual
users.

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