Trying a New Release Beside Production#

You can try new versions of SEAMM and its plug-ins without touching the installation you use every day. The SEAMM Manager can keep any number of installations side by side, each in its own directory (its root), with its own Python environment, configuration, jobs, background services and desktop apps. Your everyday installation is ~/SEAMM; here the trial is ~/SEAMM_NEW, but any name works.

Setting up the trial#

seamm-manager --root ~/SEAMM_NEW install --all
seamm-manager --root ~/SEAMM_NEW update --all --latest
seamm-manager --root ~/SEAMM_NEW install seamm-webui
seamm-manager --root ~/SEAMM_NEW services create jobserver
seamm-manager --root ~/SEAMM_NEW services create webui --webui-host 127.0.0.1
seamm-manager --root ~/SEAMM_NEW apps create

The second command takes the newest releases from PyPI, even ones made today; the first alone gives the tested set published each night.

What you get:

  • A JobServer service named jobserver-SEAMM_NEW and a web interface webui-SEAMM_NEW on the next free port – 55056 if production’s is on 55055. seamm-manager services status --all lists both installations’ services.

  • Desktop apps SEAMM (SEAMM_NEW) and SEAMM-Manager (SEAMM_NEW).

  • Its own jobs in ~/SEAMM_NEW/Jobs, and its own copies of the codes’ configuration files.

The trial uses the same codes as ~/SEAMM – MOPAC, LAMMPS, Psi4 and so on – from their existing conda environments. It copies ~/SEAMM’s configuration for each code and never creates, updates or removes a conda environment, so nothing you do in the trial can change the codes your production installation uses. (To test new versions of the codes themselves, install the trial with --code-environments prefixed, which gives it its own copies.) Reference data such as forcefields and the VASP potentials also come from ~/SEAMM unless the trial has its own.

Using the trial#

Start the trial’s app, or open its web interface at http://localhost:55056, and submit jobs to it as usual. From a terminal, activate its environment first:

source ~/SEAMM_NEW/venv/bin/activate

Everything run from that environment uses the trial installation.

Removing the trial#

seamm-manager --root ~/SEAMM_NEW services delete jobserver webui
seamm-manager --root ~/SEAMM_NEW apps delete
seamm-manager --root ~/SEAMM_NEW environment remove
rm -rf ~/SEAMM_NEW

environment remove removes only the Python environment; the last command removes everything else, including the trial’s jobs, so copy out any you want to keep first.