ePS inp/out file handling and scripts.

phockett / epsman

Management tools for ePolyScat job generation & execution.

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Open phockett opened 4 years ago

phockett commented 4 years ago

Some inconsistencies and things to fix/tidy-up

[ ] File name schema currently set in shell scripts, should be passed for transparency.
[ ] Consolidate scripts to repo.
[ ] Propagate naming schema to other tools, e.g. tidyJobs() etc.
[ ] Update job templating methods, currently python > conf file > shell script engine. This works, but is not very flexible. Maybe Jinja could simplify this?

phockett commented 4 years ago

TODO: consolidate with shell scripts.

phockett commented 1 year ago

Updated shell scripts with Emax*1.5 to avoid seg faults in some cases (saw this in OCS runs, but only for degenerate HOMO case?).

See c477d56fcfd58f07a80c2fee465a31abe25f9dc2 and e7627810c4638aaaf415e5ec25e702f3e186d8eb.

Input files from these updates running OK in Docker-Ubuntu-Gfortran ePS builds.