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A software for automating materials science computations

Home Page: https://molmd.github.io/mispr/

License: MIT License

Python 99.84% TeX 0.16%
python materials-informatics molecular-dynamics density-functional-theory database high-throughput-computing materials-science

mispr's People

Contributors

mmbliss avatar rashatwi avatar

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Forkers

ssthurai ritesh001 lijiezhong brunoo-lbc rashatwi mfkiwl

mispr's Issues

configuration for Hpc

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?

Include all files needed for installing python package

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.

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