Science Score: 44.0%
This score indicates how likely this project is to be science-related based on various indicators:
-
✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
○DOI references
-
○Academic publication links
-
○Academic email domains
-
○Institutional organization owner
-
○JOSS paper metadata
-
○Scientific vocabulary similarity
Low similarity (14.8%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: sunxb05
- License: apache-2.0
- Language: Python
- Default Branch: main
- Size: 26.4 KB
Statistics
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 5
- Releases: 0
Metadata Files
README.dev.md
pycoef developer documentation
If you're looking for user documentation, go here.
Development install
```shell
Create a virtual environment, e.g. with
python3 -m venv env
activate virtual environment
source env/bin/activate
make sure to have a recent version of pip and setuptools
python3 -m pip install --upgrade pip setuptools
(from the project root directory)
install pycoef as an editable package
python3 -m pip install --no-cache-dir --editable .
install development dependencies
python3 -m pip install --no-cache-dir --editable .[dev] ```
Afterwards check that the install directory is present in the PATH environment variable.
Running the tests
Running the tests requires an activated virtual environment with the development tools installed.
shell
pytest -v
Running linters locally
For linting we will use prospector and to sort imports we will use isort. Running the linters requires an activated virtual environment with the development tools installed.
```shell
linter
prospector
recursively check import style for the pycoef module only
isort --recursive --check-only pycoef
recursively check import style for the pycoef module only and show
any proposed changes as a diff
isort --recursive --check-only --diff pycoef
recursively fix import style for the pycoef module only
isort --recursive pycoef ```
To fix readability of your code style you can use yapf.
You can enable automatic linting with prospector and isort on commit by enabling the git hook from .githooks/pre-commit, like so:
shell
git config --local core.hooksPath .githooks
Generating the API docs
shell
cd docs
make html
The documentation will be in docs/_build/html
If you do not have make use
shell
sphinx-build -b html docs docs/_build/html
To find undocumented Python objects run
shell
cd docs
make coverage
cat _build/coverage/python.txt
To test snippets in documentation run
shell
cd docs
make doctest
Versioning
Bumping the version across all files is done with bumpversion, e.g.
shell
bumpversion major
bumpversion minor
bumpversion patch
Making a release
This section describes how to make a release in 3 parts:
- preparation
- making a release on PyPI
- making a release on GitHub
(1/3) Preparation
- Update the
(don't forget to update links at bottom of page) - Verify that the information in
CITATION.cffis correct, and that.zenodo.jsoncontains equivalent data - Make sure the version has been updated.
- Run the unit tests with
pytest -v
(2/3) PyPI
In a new terminal, without an activated virtual environment or an env directory:
```shell
prepare a new directory
cd $(mktemp -d --tmpdir pycoef.XXXXXX)
fresh git clone ensures the release has the state of origin/main branch
git clone https://github.com/sunxb05/pycoef .
prepare a clean virtual environment and activate it
python3 -m venv env source env/bin/activate
make sure to have a recent version of pip and setuptools
python3 -m pip install --upgrade pip setuptools
install runtime dependencies and publishing dependencies
python3 -m pip install --no-cache-dir . python3 -m pip install --no-cache-dir .[publishing]
clean up any previously generated artefacts
rm -rf pycoef.egg-info rm -rf dist
create the source distribution and the wheel
python3 setup.py sdist bdist_wheel
upload to test pypi instance (requires credentials)
twine upload --repository-url https://test.pypi.org/legacy/ dist/* ```
Visit https://test.pypi.org/project/pycoef and verify that your package was uploaded successfully. Keep the terminal open, we'll need it later.
In a new terminal, without an activated virtual environment or an env directory:
```shell cd $(mktemp -d --tmpdir pycoef-test.XXXXXX)
prepare a clean virtual environment and activate it
python3 -m venv env source env/bin/activate
make sure to have a recent version of pip and setuptools
pip install --upgrade pip setuptools
install from test pypi instance:
python3 -m pip -v install --no-cache-dir \ --index-url https://test.pypi.org/simple/ \ --extra-index-url https://pypi.org/simple pycoef ```
Check that the package works as it should when installed from pypitest.
Then upload to pypi.org with:
```shell
Back to the first terminal,
FINAL STEP: upload to PyPI (requires credentials)
twine upload dist/* ```
(3/3) GitHub
Don't forget to also make a release on GitHub. If your repository uses the GitHub-Zenodo integration this will also trigger Zenodo into making a snapshot of your repository and sticking a DOI on it.
Owner
- Name: xiaobo sun
- Login: sunxb05
- Kind: user
- Location: Netherland
- Company: VU
- Repositories: 2
- Profile: https://github.com/sunxb05
Citation (CITATION.cff)
# YAML 1.2
---
cff-version: "1.1.0"
title: "pycoef"
authors:
-
family-names: Sun
given-names: Xiaobo
orcid: "https://orcid.org/0000-0000-0000-0000"
date-released: 20??-MM-DD
doi: <insert your DOI here>
version: "0.1.0"
repository-code: "https://github.com/sunxb05/pycoef"
keywords:
- Chemistry
- Orbital Coefficient
message: "If you use this software, please cite it using these metadata."
license: Apache-2.0