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MDAnalysis / membrane-curvature

MDAnalysis tool to calculate membrane curvature.
https://membrane-curvature.readthedocs.io/
GNU General Public License v3.0
29 stars 6 forks source link

Installation instructions #54

Closed lilyminium closed 3 years ago

lilyminium commented 3 years ago

Could you please add installation instructions? Edit: typically installation instructions are given both in the root repo README.md, and in the documentation on ReadTheDocs. At the moment, as a new user, I'm not sure how to install and use your code. There have not been any releases yet, so people will have to build from source. I usually put my dependencies into another yaml file instead of re-using my test environment, because that has extra packages such as pytest. For examples, yours could look like:

name: membrane-curvature
channels:
  - conda-forge
  - defaults
dependencies:
  - python
  - pip
  - numpy

    # Pip-only installs
  - pip:
    - MDAnalysis==2.0.0b0

If you save that as environment.yml in devtools/conda-envs, building from source would look like:

git clone https://github.com/MDAnalysis/membrane-curvature.git
cd membrane-curvature
conda env create -f devtools/conda-envs/environment.yaml
conda activate membrane-curvature
python setup.py install

Once packages are created for Pypi and conda, those instructions can be added too.

ojeda-e commented 3 years ago

( Sorry @lilyminium, I'm going to make this issue a bit messy by changing the whole README. :) ) While this issue is open, on top of the installation instructions add sections for: