- Clone this repository
git clone <repository>
- Build the docker container (from the cloned repo directory)
docker build -t pandda-2 .
- Run the docker container interactivley
docker run -it pandda-2 /bin/bash
- Now inside the container, setup ccp4 env
source /ccp4/bin/ccp4.setup-sh
- Test that pandda-2 is set up correctly by using the BAZ2B data
ccp4-python /pandda/program/pandda_2_luigi.py data_dirs="/BAZ2B/data/*" pdb_style="*.dimple.pdb" mtz_style="*.dimple.mtz" cpus=8 out_dir="/BAZ2B_out" diffraction_data.structure_factors="2FOFCWT,PH2FOFCWT"
-
Create a ccp4 install
-
git clone https://github.com/ConorFWild/pandda.git; cd pandda; ccp4-python pip install --upgrade .