From 855f37c0ac8d327de600baed2c5771f509d15c93 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Sun, 5 Jan 2025 08:53:09 +0900 Subject: [PATCH] Set version 0.8.0 --- doc/changelog.md | 5 +++++ doc/conf.py | 4 ++-- doc/phelel-command.md | 14 +++++++------- src/phelel/version.py | 2 +- 4 files changed, 15 insertions(+), 10 deletions(-) diff --git a/doc/changelog.md b/doc/changelog.md index 7432987..0219934 100644 --- a/doc/changelog.md +++ b/doc/changelog.md @@ -2,6 +2,11 @@ # Change Log +## Jan-5-2024: Version 0.8.0 + +- Refactoring of `Phelel` class +- Major update of documentation + ## Dec-31-2024: Version 0.7.0 - Maintenance release to follow the change of phonopy. diff --git a/doc/conf.py b/doc/conf.py index b30883e..df6716a 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -10,8 +10,8 @@ copyright = "2024, Atsushi Togo" author = "Atsushi Togo" -version = "0.7" -release = "0.7.0" +version = "0.8" +release = "0.8.0" # -- General configuration --------------------------------------------------- # https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration diff --git a/doc/phelel-command.md b/doc/phelel-command.md index 3a13e2a..1fd39da 100644 --- a/doc/phelel-command.md +++ b/doc/phelel-command.md @@ -8,7 +8,7 @@ phonon calculations. The following example demonstrates operations using the `phelel` command: -```bash +``` % phelel -d --dim 2 2 2 -c POSCAR-unitcell --pa auto --pm # After running VASP calculations in directories corresponding to displacements: @@ -21,7 +21,7 @@ The following example demonstrates operations using the `phelel` command: Supercells with displacements can be generated by combining the following command options. For example: -```bash +``` % phelel -d --dim 2 2 2 -c POSCAR-unitcell --pa auto --pm ``` @@ -46,11 +46,11 @@ three values are given, they represent the diagonal elements of the supercell matrix, meaning each axis of the input unit cell is simply extended by the corresponding integer factor. -```bash +``` % phelel --dim 2 2 2 [OPTIONS] ``` -```bash +``` % phelel --dim 0 1 1 1 0 1 1 1 0 [OPTIONS] ``` @@ -59,7 +59,7 @@ corresponding integer factor. Unit cell structure is specified. -```bash +``` % phelel -c POSCAR-unitcell [OPTIONS] ``` @@ -70,7 +70,7 @@ symmetrically equivalent displacements in the opposite direction. With this option specified, both directions are included in the generated supercells with dispacements. Use of this option is recommended. -```bash +``` % phelel --pm [OPTIONS] ``` @@ -81,7 +81,7 @@ under the configurations of displacements in supercells, those data are stored in cetain files. Those are read and then the derivatives are computed by the following command option, e.g., -```bash +``` % phelel --cd disp-000 disp-001 disp-002 disp-003 disp-004 ``` diff --git a/src/phelel/version.py b/src/phelel/version.py index 18ec2e8..eae0dee 100644 --- a/src/phelel/version.py +++ b/src/phelel/version.py @@ -1,3 +1,3 @@ """Version number.""" -__version__ = "0.7.0" +__version__ = "0.8.0"