README.md

NMRforMD - developer section

How to

If you intend to make modification to the code, please raise an issue or send me an email first. Then, fork the repository, apply your changes, then make a pull request that will be reviewed.

Build the documentation

Clone the repository as follow:

   git clone https://github.com/simongravelle/nmrformd.git --recurse-submodule

Build the documentation locally from the docs folder by typing:

    pip3 install -r requirements.txt
    make clean
    make html

Publish new pip version (1)

Publish a new pip version by following those instructions.

1 - if necessary, update docs/source/conf.py, CITATION.cff, and setup.py

2 - Create source distribution using

    python3 setup.py sdist

3 - Create a new release on Github using the generated tar.gz file located in dist/

4 - Update the link in setup.py

5 - Create wheel using:

    python3 setup.py bdist_wheel

6 - Upload to pypi using (with the appropriate number):

    twine upload dist/nmrformd-0.1.0*

Publish new pip version (2)

This instruction are from this page.

Install last version using

    pip install -e .

1 - Update version in conf.py

2 - Update CITATION.cff

3 - Update setup.py

4 - Update CHANGELOG

5 - Create source distribution using python3 setup.py sdist

6 - Create a new release on Github using the generated tar.gz file

7 - Update the link in setup.py

8 - Create wheel using python3 setup.py bdist_wheel

9 - Upload to pypi using twine upload dist/nmrformd-0.1.0* \