Note that, since qmpy is currently only python 2.7 compatible, CAMD python 3
compatibility depends on a custom fork of qmpy here, which is installed using
the setup.py procedure.
We recommend using Anaconda python, and creating a
fresh conda environment for the install (e. g. conda create -n MY_ENV_NAME).
Install numpy via pip first, since the build depends on this and numpy has some difficulty recognizing its own install. Then install requirements and use setup.py.
pip install numpy
pip install -r requirements.txt
python setup.py develop
First dependencies via homebrew. Thanks to the contributors to this stack exchange thread.
brew install gcc
Install numpy via pip first, since the build depends on this and numpy has some difficulty recognizing its own install. Then install requirements and use setup.py.
pip install numpy
pip install -r requirements.txt
python setup.py develop
Datasets for featurized OQMD entries for after-the-fact testing can be downloaded at data.matr.io/3. These are done automatically in the code and stored in the camd/_cache directory.