We recommend running Electrondensity in conda environment. The following command creates conda environment with necessary dependencies.
conda env create -f environment.yaml
File env.sh
contains environmental variables that can be modified to suit your configuration:
DATA_DIR is the path for storing datasets LOG_DIR is the path for storing log files MODEL_DIR is a path for storing and saving models CPU_COUNT specifies number of cpus used for parallel processing of datasets default -1 means all available CPUs.
It also downloads and installs orbkit
package which cannot be installed using conda. To finish installation and activate electrondensity environmet run:
source env.sh
python bin/generate_dataset.py QM9
This command will download and generate electron densities for QM9 dataset (it requires 256GB od harddisk space) using number of CPUs specified in CPU_COUNT.