py4vasp-core 0.9.0__tar.gz

py4vasp_core-0.9.0/LICENSE.txt

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py4vasp_core-0.9.0/PKG-INFO

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+Metadata-Version: 2.1
+Name: py4vasp-core
+Version: 0.9.0
+Summary: Tool for assisting with the analysis and setup of VASP calculations.
+Home-page: https://vasp.at/py4vasp/latest
+License: Apache-2.0
+Author: VASP Software GmbH
+Author-email: py4vasp@vasp.at
+Requires-Python: >=3.8
+Classifier: License :: OSI Approved :: Apache Software License
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Requires-Dist: h5py (>=3.7.0)
+Requires-Dist: numpy (>=1.23)
+Project-URL: Repository, https://github.com/vasp-dev/py4vasp
+Project-URL: Support Forum, https://vasp.at/forum/
+Description-Content-Type: text/markdown
+
+# py4vasp
+
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+[![test-full](https://github.com/vasp-dev/py4vasp/actions/workflows/test_full.yml/badge.svg)](https://github.com/vasp-dev/py4vasp/actions/workflows/test_full.yml)
+[![test-core](https://github.com/vasp-dev/py4vasp/actions/workflows/test_core.yml/badge.svg)](https://github.com/vasp-dev/py4vasp/actions/workflows/test_core.yml)
+
+> Please note that this document is intended mostly for developers that want to use
+> the version of py4vasp provided on Github. If you just want to install py4vasp to
+> use it, please follow the [official documentation](https://vasp.at/py4vasp/latest).
+
+## Installation
+
+We use the [poetry dependency manager](https://python-poetry.org/) which takes care of
+all dependencies and maintains a virtual environment to check the code. If you want to
+test something in the virtual environment, just use e.g. `poetry run jupyter-notebook`.
+
+We recommend installing py4vasp in a conda environment to resolve issues related to
+installing `mdtraj` with pip. To do this please use the following steps. The last step
+will test whether everything worked
+~~~shell
+conda create --name py4vasp-env python=3.8
+git clone git@github.com:vasp-dev/py4vasp.git
+pip install poetry
+poetry install
+conda install -c conda-forge mdtraj
+poetry run pytest
+~~~
+Note that this will install py4vasp into the conda environment. This isolates the code
+from all packages you have installed in other conda environments. Using poetry makes
+sure that when you modify the code all the relevant dependencies are tracked.
+
+## py4vasp core
+
+If you want to use py4vasp to develop your own scripts, you may want to limit the amount
+of external dependencies. To this end, we provide alternative configuration files that
+only install numpy, h5py, and the development dependencies. To install this core package
+replace the configurations files in the root folder with the ones in the `core` folder
+~~~shell
+cp core/* .
+~~~
+Then you can install py4vasp with the same steps as above. Alternatively, since
+py4vasp-core does not use mdtraj, you can also install everything in a virtual environment
+mangaged by poetry
+~~~shell
+pip install poetry
+poetry install
+poetry run pytest
+~~~
+Note that some tests will be skipped because they require the external packages to run.
+If you want to exclude even the development dependencies, you can run
+~~~shell
+poetry install --without dev
+~~~
+for the minimal installation.
+
+## Code style
+
+Code style is enforced, but is not something the developer should spend time on, so we
+decided on using black and isort. Please run
+~~~shell
+black src tests
+isort src tests
+~~~
+before committing the code. This will autoformat your code and sort the import
+statements in a consistent order. If you would like this code formatting to be done
+along with each commit, you can run
+~~~shell
+pre-commit install
+~~~
+
+## Contributing to py4vasp
+
+We welcome contributions to py4vasp. To improve the code please follow this workflow
+
+* Create an issue for the bugfix or feature you plan to work on, this gives the option
+  to provide some input before work is invested.
+* Implement your work in a fork of the repository and create a pull request for it.
+  Please make sure to test your code thoroughly and commit the tests in the pull
+  request in the tests directory.
+* In the message to your merge request mention the issue the code attempts to solve.
+* We will try to include your merge request rapidly when all the tests pass and your
+  code is covered by tests.
+
+Please limit the size of a pull request to approximately 200 lines of code
+otherwise reviewing the changes gets unwieldy. Prefer splitting the work into
+multiple smaller chunks if necessary.
+

py4vasp_core-0.9.0/README.md

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+# py4vasp
+
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+[![test-full](https://github.com/vasp-dev/py4vasp/actions/workflows/test_full.yml/badge.svg)](https://github.com/vasp-dev/py4vasp/actions/workflows/test_full.yml)
+[![test-core](https://github.com/vasp-dev/py4vasp/actions/workflows/test_core.yml/badge.svg)](https://github.com/vasp-dev/py4vasp/actions/workflows/test_core.yml)
+
+> Please note that this document is intended mostly for developers that want to use
+> the version of py4vasp provided on Github. If you just want to install py4vasp to
+> use it, please follow the [official documentation](https://vasp.at/py4vasp/latest).
+
+## Installation
+
+We use the [poetry dependency manager](https://python-poetry.org/) which takes care of
+all dependencies and maintains a virtual environment to check the code. If you want to
+test something in the virtual environment, just use e.g. `poetry run jupyter-notebook`.
+
+We recommend installing py4vasp in a conda environment to resolve issues related to
+installing `mdtraj` with pip. To do this please use the following steps. The last step
+will test whether everything worked
+~~~shell
+conda create --name py4vasp-env python=3.8
+git clone git@github.com:vasp-dev/py4vasp.git
+pip install poetry
+poetry install
+conda install -c conda-forge mdtraj
+poetry run pytest
+~~~
+Note that this will install py4vasp into the conda environment. This isolates the code
+from all packages you have installed in other conda environments. Using poetry makes
+sure that when you modify the code all the relevant dependencies are tracked.
+
+## py4vasp core
+
+If you want to use py4vasp to develop your own scripts, you may want to limit the amount
+of external dependencies. To this end, we provide alternative configuration files that
+only install numpy, h5py, and the development dependencies. To install this core package
+replace the configurations files in the root folder with the ones in the `core` folder
+~~~shell
+cp core/* .
+~~~
+Then you can install py4vasp with the same steps as above. Alternatively, since
+py4vasp-core does not use mdtraj, you can also install everything in a virtual environment
+mangaged by poetry
+~~~shell
+pip install poetry
+poetry install
+poetry run pytest
+~~~
+Note that some tests will be skipped because they require the external packages to run.
+If you want to exclude even the development dependencies, you can run
+~~~shell
+poetry install --without dev
+~~~
+for the minimal installation.
+
+## Code style
+
+Code style is enforced, but is not something the developer should spend time on, so we
+decided on using black and isort. Please run
+~~~shell
+black src tests
+isort src tests
+~~~
+before committing the code. This will autoformat your code and sort the import
+statements in a consistent order. If you would like this code formatting to be done
+along with each commit, you can run
+~~~shell
+pre-commit install
+~~~
+
+## Contributing to py4vasp
+
+We welcome contributions to py4vasp. To improve the code please follow this workflow
+
+* Create an issue for the bugfix or feature you plan to work on, this gives the option
+  to provide some input before work is invested.
+* Implement your work in a fork of the repository and create a pull request for it.
+  Please make sure to test your code thoroughly and commit the tests in the pull
+  request in the tests directory.
+* In the message to your merge request mention the issue the code attempts to solve.
+* We will try to include your merge request rapidly when all the tests pass and your
+  code is covered by tests.
+
+Please limit the size of a pull request to approximately 200 lines of code
+otherwise reviewing the changes gets unwieldy. Prefer splitting the work into
+multiple smaller chunks if necessary.

py4vasp_core-0.9.0/pyproject.toml

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+[tool.poetry]
+name = "py4vasp-core"
+version = "0.9.0"
+description = "Tool for assisting with the analysis and setup of VASP calculations."
+authors = [
+    "VASP Software GmbH <py4vasp@vasp.at>",
+    "Martin Schlipf <martin.schlipf@gmail.com>",
+    "Henrique Miranda <miranda.henrique@gmail.com>",
+    "Orest Dubay <orest-d@users.noreply.github.com>",
+    "Jonathan Lahnsteiner <jonathan.lahnsteiner@gmx.at>",
+    "Eisuke Kawashima <e-kwsm@users.noreply.github.com>"
+]
+license = "Apache-2.0"
+readme = "README.md"
+packages = [{include = "py4vasp", from = "src"}]
+homepage = "https://vasp.at/py4vasp/latest"
+repository = "https://github.com/vasp-dev/py4vasp"
+
+[tool.poetry.urls]
+"Support Forum" = "https://vasp.at/forum/"
+
+
+[tool.poetry.dependencies]
+python = ">=3.8"
+numpy = ">=1.23"
+h5py = ">=3.7.0"
+
+[tool.poetry.group.dev.dependencies]
+pytest = ">=7.1.2"
+pytest-cov = ">=3.0.0"
+pylint = ">=2.15"
+hypothesis = ">=6.48.1"
+black = ">=22.6.0"
+isort = ">=5.10.1"
+
+[tool.poetry.scripts]
+error-analysis = "py4vasp.scripts.error_analysis:main"
+
+[tool.isort]
+profile = "black"
+
+
+[build-system]
+requires = ["poetry-core"]
+build-backend = "poetry.core.masonry.api"

py4vasp_core-0.9.0/src/py4vasp/__init__.py

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+# Copyright © VASP Software GmbH,
+# Licensed under the Apache License 2.0 (http://www.apache.org/licenses/LICENSE-2.0)
+from py4vasp._analysis.mlff import MLFFErrorAnalysis
+from py4vasp._calculations import Calculations
+from py4vasp._third_party.graph import plot
+from py4vasp._third_party.interactive import set_error_handling
+from py4vasp.calculation._class import Calculation
+
+__version__ = "0.9.0"
+set_error_handling("Minimal")