Building the conda environment

The production backend is built as a conda environment.

Install the soakdb3 package in a virtual environment:

$ module load python/3.10
$ python3 -m venv /scratch/$USER/venv/soakdb3
$ source /scratch/$USER/venv/soakdb3/bin/activate
$ pip install --upgrade pip
$ pip install --upgrade soakdb3

Make sure you have the version of soakdb3 you expect, since this is the version used to name the conda environment:

$ soakdb3 --version

Get to the Makefile containing the commands to build the conda environment:

$ git clone https://gitlab.diamond.ac.uk/xchem/soakdb3_configuration.git
$ cd soakdb3_configuration

Or, you can use the production soakdb3 configuration:

$ cd /dls_sw/apps/xchem/soakdb3/soakdb3_configuration

Build and provision the conda environment:

$ make create_conda
$ make provision_conda

Change the version in the modulefile:

$ vi /dls_sw/apps/xchem/soakdb3/soakdb3_configuration/modulefile
  (change the line starting with: set conda_environment_version)

Make this the edge version:

$ make deploy_modules
$ make deploy_spreadsheets

And, if you wish, the stable version:

$ make deploy_modules_stable
$ make deploy_spreadsheets_stable

Check you have the right version by starting a new shell and:

$ module load xchem/soakdb3/stable

Follow the instructions for starting the backend and for starting the frontend.