Installing
Note
We are assuming you have a working mamba
installation in your computer.
If this is not the case, please refer to their official documentation.
If you installed mamba
into an existing conda
installation, also make sure that the conda-forge
channel is configured by running conda config --add channels conda-forge
.
Install from the conda package
Create a new conda environment called
opencadd
with theopencadd
package and all its dependencies installed:mamba create -n opencadd opencadd
Activate the new conda environment:
conda activate opencadd
Install from the latest development snapshot
Install the latest development snapshot from the GitHub repository’s master branch.
Create a new conda environment called
opencadd
:mamba env create -f https://raw.githubusercontent.com/volkamerlab/opencadd/master/devtools/conda-envs/user_env.yaml
Activate the new conda environment:
conda activate opencadd
Install
opencadd
package via pip:pip install https://github.com/volkamerlab/opencadd/archive/master.tar.gz
Development version
To install the development version of OpenCADD, you can run:
# Install development environment (incl. packages for testing and documentation)
mamba env create -f https://raw.githubusercontent.com/volkamerlab/opencadd/master/devtools/conda-envs/test_env.yaml -n opencadd-dev
conda activate opencadd-dev
# Download repository and install `opencadd` package in editable mode
git clone git@github.com:volkamerlab/opencadd.git
pip install -e opencadd
# Let's change into the repo's folder
cd opencadd
# Run tests like this
pytest -v opencadd/tests/
# Before you push changes to GitHub, lint and style-check your code
pylint opencadd
black --check -l 99 opencadd
# Check how the documentation renders
cd docs
make html
Note: If you add new dependencies to opencadd
, please update the
test and
user environment,
and leave a note in the
dependencies section.
Dependencies
opencadd
is supported for at least Python 3.7 and needs the following modules:
Package |
Minimal supported version |
Used by submodules |
||
---|---|---|---|---|
|
1.3.4 |
1, 2, 4 |
||
|
0.2.9 |
1, 2 |
||
|
11.0.3 |
1 |
||
|
2021.09.2 |
1 |
||
|
4.62.3 |
1 |
||
|
= 1.77 |
2 |
||
|
2.0.0 |
3 |
||
|
0.31.0 |
3 |
||
|
1.0.2 |
3 |
||
|
3.8.1551 |
3 |
||
|
3.3.0 |
3 |
||
|
3.5.0 |
4 |
||
|
3.0.3 |
4 |
Some packages are only needed for a subset of the following modules: [1] opencadd.databases.klifs
,
[2] opencadd.io
,
[3] opencadd.structure.superposition
,
[4] opencadd.structure.pocket
This list of minimal supported versions is based on this CI run.