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Andrew-S-Rosen / mof_screen

High-throughput DFT of MOFs using ASE/VASP
MIT License
25 stars 11 forks source link

Installation instructions need to be updated. #8

Closed jjlow closed 2 years ago

jjlow commented 2 years ago

I attempted to install mof_screen and got the following error after the command "pip install -r requirements.txt"

_Start of error message__ Obtaining rASE from git+https://github.com/arosen93/rASE#egg=rASE (from -r requirements.txt (line 1)) Cloning https://github.com/arosen93/rASE to ./src/rase Running command git clone -q https://github.com/arosen93/rASE /lcrc/project/ACO2RDS/PyMOFScreen/mof_screen/src/rase Resolved https://github.com/arosen93/rASE to commit 23b007a14e42b1090618e3d73bbd57feed132ed1 WARNING: Generating metadata for package rASE produced metadata for project name ase. Fix your #egg=rASE fragments. WARNING: Discarding git+https://github.com/arosen93/rASE#egg=rASE. Requested ase from git+https://github.com/arosen93/rASE#egg=rASE (from -r requirements.txt (line 1)) has inconsistent name: filename has 'rase', but metadata has 'ase' ERROR: Could not find a version that satisfies the requirement rase (unavailable) (from versions: 0.1.0) ERROR: No matching distribution found for rase (unavailable) __End of error message

Is there a workaround to this error?

Thanks!

John Low, Argonne National Laboratory

Andrew-S-Rosen commented 2 years ago

Hi John,

Thanks for reaching out about this. It looks like you can probably work around this error simply by cloning the rASE repo here and pip install .'ing it as-is.

However, I must note that unfortunately the current mof_screen package is no longer being maintained, so I can't guarantee it will be fully functional as-is. I have shifted my efforts towards a new packaged called QuAcc, which includes recipes for screening MOFs analogous to mof_screen. It's still in development, so this is a bit of an awkward in-between period. That said, if there is anything I can do to help or if there are specific collaboration opportunities where screening MOFs with DFT might be useful for you or your team, don't hesitate to reach out.

jjlow commented 2 years ago

Andrew,

Thanks for the help. I got mof_screen installed and I am running on the bundled examples.

I am planning to try QuAcc too. The documentation for mof_screen seemed more complete.

I will send you an email from my anl.gov email about collaboration.

John Low, Argonne National Laboratory

Andrew-S-Rosen commented 2 years ago

Glad to hear you get it installed. Hopefully it can be of some use. Yes, unfortunately I am still putting together the documentation for QuAcc. Not to add more codes to the list, but I do want to take a moment to share a more mature and well-documented code Atomate2, which enables high-throughput DFT workflows (although is not specific to MOFs).