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uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen
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MAST installation documentation additions #395

Open cmgtam opened 10 years ago

cmgtam commented 10 years ago

These are just a couple things that I noticed during the install that you may want to add to the guide:

Installing with a proxy. If you are on a system that is behind a firewall or requires proxy, before you can install any of the packages through pip or easy_install you need to set up your proxy environment variables. These are “HTTP_PROXY” and “HTTPS_PROXY”. Some packages will install with just the HTTP_PROXY variable but pymatgen requires the HTTPS_PROXY variable. The format is typically: HTTP_PROXY = "http://proxy_username:proxy_password@proxy.host:port"

When adding a new platform. You need to add the submit files to a new folder in the MAST/CONTROL/platforms folder and in the site-packages/MAST/submit/platforms folder (or wherever the MAST files were installed locally) Alternatively, would there be some way to specify the platform in the input file – maybe just as an optional override to the regular default?

Also, you may just want to note on the installation page that while the MAST folders get setup in the home directory, you can actually move them anywhere you want as long as you adjust the the environmental variables appropriately. When installing on a slurm system, you may need to remove the --ntasks-per-node command in the submit script as it may cause conflicts with the queue system when running.