phelel 0.6.1__tar.gz

phelel-0.6.1/LICENSE

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+BSD 3-Clause License
+
+Copyright (c) 2024, phonopy
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its
+   contributors may be used to endorse or promote products derived from
+   this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

phelel-0.6.1/PKG-INFO

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+Metadata-Version: 2.1
+Name: phelel
+Version: 0.6.1
+Summary: Electron-phonon code.
+Author-email: Atsushi Togo <atztogo@gmail.com>
+License: BSD 3-Clause License
+        
+        Copyright (c) 2024, phonopy
+        
+        Redistribution and use in source and binary forms, with or without
+        modification, are permitted provided that the following conditions are met:
+        
+        1. Redistributions of source code must retain the above copyright notice, this
+           list of conditions and the following disclaimer.
+        
+        2. Redistributions in binary form must reproduce the above copyright notice,
+           this list of conditions and the following disclaimer in the documentation
+           and/or other materials provided with the distribution.
+        
+        3. Neither the name of the copyright holder nor the names of its
+           contributors may be used to endorse or promote products derived from
+           this software without specific prior written permission.
+        
+        THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+        AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+        IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+        DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+        FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+        DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+        SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+        CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+        OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+        OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+        
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: phono3py
+Requires-Dist: finufft
+Requires-Dist: click
+Requires-Dist: tomli
+Requires-Dist: tomli-w
+
+# Phelel
+
+A code that provides a few computations related to electron-phonon interaction
+calculation in finite-displacement method reported by
+
+Laurent Chaput, Atsushi Togo, and Isao Tanaka, Phys. Rev. B **100**, 174304
+(2019).
+
+Note that this code couples with VASP code, and the electron-phonon interaction
+properties can not be computed only using this code.
+
+Phelel user documentation is found at
+http://phonopy.github.io/phelel/
+
+## Installation
+
+### Requirement
+
+* phonopy
+* phono3py
+* spglib
+* finufft
+* click
+* tomli
+* tomli-w
+* seekpath (optional)
+
+### Installation from source code
+
+A simplest installation using conda-forge packages:
+
+```
+% conda create -n phelel -c conda-forge
+% conda activate phelel
+% conda install -c conda-forge phono3py finufft click tomli tomli-w seekpath
+% git clone https://github.com/phonopy/phelel.git
+% cd phelel
+% pip install -e .
+```
+
+PyPI and conda forge package will be made in the future.
+
+## Command-line tool: velph
+
+### Configuration of shell completion
+
+Velph command is a convenient tool to systematically perform electron-phonon
+interaction calculations with VASP code and analyze the results. Velph works in
+combination of command options. The command `velph` is installed along with
+the installation of phelel.
+
+Velph relies on click, and shell completion is provided for popular shell implementations, see
+https://click.palletsprojects.com/en/stable/shell-completion/.
+
+For example using bash (zsh) in conda environment, write the following line
+
+(for bash)
+```
+eval "$(_VELPH_COMPLETE=bash_source velph)"
+```
+
+(for zsh)
+```
+eval "$(_VELPH_COMPLETE=zsh_source velph)"
+```
+
+in `~/.bashrc` (`~/.zshrc`), or in a conda environment in
+`$CONDA_PREFIX/etc/conda/activate.d/env_vars.sh`.
+
+After setting and reloading the configuration file (e.g., `~/.bashrc`),
+sub-commands are listed by pushing tab key:
+
+```bash
+% velph [PUSH-TAB-KEY]
+el_bands    -- Choose electronic band structure options.
+generate    -- Write POSCAR-unitcell and POSCAR-primitive.
+hints       -- Show velph command hints.
+init        -- Initialize an electron phonon calculation...
+nac         -- Choose nac options.
+ph_bands    -- Choose phonon band structure options.
+phelel      -- Choose supercell options.
+phono3py    -- Choose phono3py options.
+relax       -- Choose relax options.
+selfenergy  -- Choose selfenergy options.
+transport   -- Choose transport options.
+```
+
+### `velph-hints`
+
+This command provides a quick reference of calculation steps.
+
+## Development
+
+### Formatting
+
+Formatting rules are found in `pyproject.toml`.
+
+### pre-commit
+
+Pre-commit (https://pre-commit.com/) is mainly used for applying the formatting
+rules automatically. Therefore, it is strongly encouraged to use it at or before
+git-commit. Pre-commit is set-up and used in the following way:
+
+- Installed by `pip install pre-commit`, `conda install pre_commit` or see
+  https://pre-commit.com/#install.
+- pre-commit hook is installed by `pre-commit install`.
+- pre-commit hook is run by `pre-commit run --all-files`.
+
+Unless running pre-commit, pre-commit.ci may push the fix at PR by github
+action. In this case, the fix should be merged by the contributor's repository.
+
+### VSCode setting
+- Not strictly, but VSCode's `settings.json` may be written like below
+
+  ```json
+  "ruff.lint.args": [
+      "--config=${workspaceFolder}/pyproject.toml",
+  ],
+  "[python]": {
+      "editor.defaultFormatter": "charliermarsh.ruff",
+      "editor.codeActionsOnSave": {
+          "source.organizeImports": "explicit"
+      }
+  },
+  ```
+
+## How to run tests
+
+Tests are written using pytest. To run tests, pytest has to be installed. The
+tests can be run by
+
+```bash
+% pytest
+```
+
+## License
+
+BSD-3-Clause.

phelel-0.6.1/README.md

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+# Phelel
+
+A code that provides a few computations related to electron-phonon interaction
+calculation in finite-displacement method reported by
+
+Laurent Chaput, Atsushi Togo, and Isao Tanaka, Phys. Rev. B **100**, 174304
+(2019).
+
+Note that this code couples with VASP code, and the electron-phonon interaction
+properties can not be computed only using this code.
+
+Phelel user documentation is found at
+http://phonopy.github.io/phelel/
+
+## Installation
+
+### Requirement
+
+* phonopy
+* phono3py
+* spglib
+* finufft
+* click
+* tomli
+* tomli-w
+* seekpath (optional)
+
+### Installation from source code
+
+A simplest installation using conda-forge packages:
+
+```
+% conda create -n phelel -c conda-forge
+% conda activate phelel
+% conda install -c conda-forge phono3py finufft click tomli tomli-w seekpath
+% git clone https://github.com/phonopy/phelel.git
+% cd phelel
+% pip install -e .
+```
+
+PyPI and conda forge package will be made in the future.
+
+## Command-line tool: velph
+
+### Configuration of shell completion
+
+Velph command is a convenient tool to systematically perform electron-phonon
+interaction calculations with VASP code and analyze the results. Velph works in
+combination of command options. The command `velph` is installed along with
+the installation of phelel.
+
+Velph relies on click, and shell completion is provided for popular shell implementations, see
+https://click.palletsprojects.com/en/stable/shell-completion/.
+
+For example using bash (zsh) in conda environment, write the following line
+
+(for bash)
+```
+eval "$(_VELPH_COMPLETE=bash_source velph)"
+```
+
+(for zsh)
+```
+eval "$(_VELPH_COMPLETE=zsh_source velph)"
+```
+
+in `~/.bashrc` (`~/.zshrc`), or in a conda environment in
+`$CONDA_PREFIX/etc/conda/activate.d/env_vars.sh`.
+
+After setting and reloading the configuration file (e.g., `~/.bashrc`),
+sub-commands are listed by pushing tab key:
+
+```bash
+% velph [PUSH-TAB-KEY]
+el_bands    -- Choose electronic band structure options.
+generate    -- Write POSCAR-unitcell and POSCAR-primitive.
+hints       -- Show velph command hints.
+init        -- Initialize an electron phonon calculation...
+nac         -- Choose nac options.
+ph_bands    -- Choose phonon band structure options.
+phelel      -- Choose supercell options.
+phono3py    -- Choose phono3py options.
+relax       -- Choose relax options.
+selfenergy  -- Choose selfenergy options.
+transport   -- Choose transport options.
+```
+
+### `velph-hints`
+
+This command provides a quick reference of calculation steps.
+
+## Development
+
+### Formatting
+
+Formatting rules are found in `pyproject.toml`.
+
+### pre-commit
+
+Pre-commit (https://pre-commit.com/) is mainly used for applying the formatting
+rules automatically. Therefore, it is strongly encouraged to use it at or before
+git-commit. Pre-commit is set-up and used in the following way:
+
+- Installed by `pip install pre-commit`, `conda install pre_commit` or see
+  https://pre-commit.com/#install.
+- pre-commit hook is installed by `pre-commit install`.
+- pre-commit hook is run by `pre-commit run --all-files`.
+
+Unless running pre-commit, pre-commit.ci may push the fix at PR by github
+action. In this case, the fix should be merged by the contributor's repository.
+
+### VSCode setting
+- Not strictly, but VSCode's `settings.json` may be written like below
+
+  ```json
+  "ruff.lint.args": [
+      "--config=${workspaceFolder}/pyproject.toml",
+  ],
+  "[python]": {
+      "editor.defaultFormatter": "charliermarsh.ruff",
+      "editor.codeActionsOnSave": {
+          "source.organizeImports": "explicit"
+      }
+  },
+  ```
+
+## How to run tests
+
+Tests are written using pytest. To run tests, pytest has to be installed. The
+tests can be run by
+
+```bash
+% pytest
+```
+
+## License
+
+BSD-3-Clause.

phelel-0.6.1/pyproject.toml

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+[build-system]
+requires = ["setuptools >= 61.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "phelel"
+dynamic = ["version"]
+readme = {file = "README.md", content-type = "text/markdown"}
+description = "Electron-phonon code."
+authors = [
+    {name = "Atsushi Togo", email = "atztogo@gmail.com"}
+]
+requires-python = ">=3.9"
+dependencies = [
+    "phono3py",
+    "finufft",
+    "click",
+    "tomli",
+    "tomli-w"
+]
+license = {file = "LICENSE"}
+
+[project.scripts]
+phelel = "phelel.scripts.phelel:run"
+phelel-load = "phelel.scripts.phelel_load:run"
+velph = "phelel.velph.cli:cmd_root"
+
+[tool.setuptools.dynamic]
+version = { attr = "phelel.version.__version__" }
+
+[tool.ruff]
+line-length = 88
+lint.select = [
+    "F", # Flake8
+    "B", # Black
+    "I", # isort
+    "E", # pycodestyle-errors
+    "D", # pydocstyle
+]
+lint.extend-ignore = [
+    "D417",
+    "D100",
+]
+
+[tool.ruff.lint.pydocstyle]
+convention = "numpy"

phelel-0.6.1/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+

phelel-0.6.1/src/phelel/__init__.py

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+"""Import phelel.Phelel and phelel.load."""
+
+from phelel.api_phelel import Phelel  # noqa F401
+from phelel.cui.load import load  # noqa F401