Merge pull request #219 from phonopy/refactor

Preparation for major version release (version 3)

doc/auxiliary-tools.md

@@ -35,25 +35,24 @@ $$
 
 ### How to use `phono3py-kaccum`
 
-Let's computer lattice thermal conductivity of Si using the `Si-PBEsol` example
+Let's compute lattice thermal conductivity of Si using the `Si-PBEsol` example
 found in the example directory.
 
 ```bash
-% phono3py --dim="2 2 2" --pa="F" -c POSCAR-unitcell --mesh="11 11 11" --sym-fc --br
+% phono3py --mesh="11 11 11" --sym-fc --br
 ```
 
 Then using the output file, `kappa-m111111.hdf5`, run `phono3py-kaccum` as
 follows:
 
 ```bash
-% phono3py-kaccum --pa="F" -c POSCAR-unitcell kappa-m111111.hdf5 |tee kaccum.dat
+% phono3py-kaccum kappa-m111111.hdf5 |tee kaccum.dat
 ```
 
-Here `--pa` is optional. The definition of `--pa` option is same as
-{ref}`pa_option`. `POSCAR-unitcell` is the unit cell filename that is specified
-with `-c` option. `kappa-m111111.hdf5` is the output file of thermal
-conductivity calculation, which is passed to `phono3py-kaccum` as the first
-argument.
+`kappa-m111111.hdf5` is the output file of thermal conductivity calculation,
+which is passed to `phono3py-kaccum` as the first argument. `phono3py_disp.yaml`
+or `phono3py.yaml` is necessary to be located under the current directory to
+read the crystal structure.
 
 The format of the output is as follows: The first column gives frequency in THz,
 and the second to seventh columns give the cumulative lattice thermal
@@ -83,36 +82,13 @@ With $19\times 19\times 19$ mesh:
 :width: 25%
 ```
 
-###General options
-
-#### `--pa`
-
-See {ref}`pa_option`.
-
-#### `-c`
-
-Unit cell filename is specified with this option, e.g., `-c POSCAR-unitcell`.
-
-#### `--qe`
-
-Let `phono3py-kaccum` read a QE (pw) unit cell file with `-c` option, for
-example:
-
-```bash
-% phono3py-kaccum --qe --pa="F" -c Si.in kappa-m191919.hdf5
-```
+That calculated by QE with $19\times 19\times 19$ mesh:
 
 ```{image} Si-kaccum-pwscf.png
 :width: 25%
 ```
 
-#### `--crystal`
-
-Analogous to `--qe`, but to be used with the CRYSTAL interface.
-
-#### `--turbomole`
-
-Analogous to `--qe`, but to be used with the TURBOMOLE interface
+### General options
 
 #### `--temperature`
 

doc/changelog.md

@@ -2,6 +2,24 @@
 
 # Change Log
 
+## Apr-19-2024: Version 3.0.0
+
+This is a major version release. There are backward-incompatible changes.
+
+- Calculation method to transform supercell third-order force constants fc3 in
+  real to reciprocal space was changed as described at Version 2.9.0 changelog
+  below. This results in the change of results with respect to those obtained by
+  phono3py version 2. To emulate v2 behaviour, use `--v2` option in phono3py
+  command line script. For `Phono3py` class , `make_r0_average=True` (default)
+  when instantiating it, and similarly for `phono3py.load` function.
+- Completely dropped support of `disp_fc3.yaml` and `disp_fc2.yaml`.
+- Dropped support of old style usage of `phono3py-kaccum` script.
+- Removed functions `write_fc3_dat`, `write_triplets`, `write_grid_address` in
+  `file_IO.py`.
+- Removed methods marked by `DeprecationWarning`.
+- Removed `masses`, `band_indices`, `sigmas`, `sigma_cutoff` parameters from
+  `Phono3py.__init__()`.
+
 ## Mar-20-2024: Version 2.10.0
 
 - Maintenance release
@@ -100,7 +118,7 @@
 
 ## Jul-22-2021: Version 2.0.0
 
-This is a major version release. There are some backword-incompatible changes.
+This is a major version release. There are some backward-incompatible changes.
 
 1. Grid point indexing system to address grid points of q-points is changed.
 2. Array data types of most of the integer arrays are changed to `dtype='int_'`

doc/conf.py

@@ -58,9 +58,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = "2.10"
+version = "3.0"
 # The full version, including alpha/beta/rc tags.
-release = "2.10.0"
+release = "3.0.0"
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.