molmd / mispr Goto Github PK
View Code? Open in Web Editor NEWA software for automating materials science computations
Home Page: https://molmd.github.io/mispr/
License: MIT License
A software for automating materials science computations
Home Page: https://molmd.github.io/mispr/
License: MIT License
Currently, in order to install the infrastructure as a package in python, the user would have to write additional files (eg. setup.py) and clone the repository in the directory containing those files. We should have it so all the user needs to do before installing the package into python is to clone the repo.
Is the current configuration easily adapted to HPC implementation, including the slurm queuing system? What would one have to do in addition to package installation to integrate this well on HPC?
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