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
Last synced: 6 months ago · JSON representation ·

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
Created over 4 years ago · Last pushed over 4 years ago
Metadata Files
Readme Changelog Contributing License Code of conduct Citation

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:

  1. preparation
  2. making a release on PyPI
  3. making a release on GitHub

(1/3) Preparation

  1. Update the (don't forget to update links at bottom of page)
  2. Verify that the information in CITATION.cff is correct, and that .zenodo.json contains equivalent data
  3. Make sure the version has been updated.
  4. 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

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

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