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aiida-vasp / parsevasp

A general parser for VASP
MIT License
13 stars 13 forks source link

How to use parser? #27

Open hongyi-zhao opened 4 years ago

hongyi-zhao commented 4 years ago

Hi,

I look through this packaged, but seems it don't give any notes on the usage.

Is this a requisite for your aiida-vasp or a standalone package?

Regards

espenfl commented 4 years ago

Hi there. That is true. The documentation is not very good. You are happy to use it for other things. Right now, it is used i the AiiDA plugin and a few other places. I will see if I can write a short doc piece soon.

hongyi-zhao commented 4 years ago

Thanks for your notes.

I also looked though the examples for aiida-vasp. But it seems they are so complicated/trivial for using, and this is true for all of aiida-plugins from my point of view.

Do you have used this plugin for your daily use?

Regards

espenfl commented 4 years ago

For the VASP plugin, please start here: https://aiida-vasp.readthedocs.io/en/latest/

Currently most plugin developers have been focusing on getting the backbone to work properly in tight connection with the core developers. A lot of things have changed during the last two years in order to settle on a more standardized production platform.

Consequently, more say useful workflows have not yet been develop, at least not included in a supported release of the plugin. However, several users are running and have been running production using the plugin for rather complicated problems. Also, AiiDA is much more than just the workflow. The fact that the provenance is kept is great and difficult to accomplish with standalone calculations without too much manual work.

Most plugins are during this year entering a production state and then it is possible to start focusing on writing more elaborate workflows.

Also, if you feel the workflows are too trivial or complicated for your need, please open an issue with suggestion, or even better, make a pull request and contribute. We are always happy for contributions. The plan is that this will grow with community contributions.

Yes, I do use the plugin for all my VASP calculations now.