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jkitchin / jasp

python enhancements of ase.calculators.vasp
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Added function to get the number of relaxation steps #36

Closed prtkm closed 9 years ago

prtkm commented 9 years ago

Strangely, ase.calculators.vasp has a function to return the number of scf iterations (get_number_of_iterations), but no equivalent function for the number of ionic steps. I added it here.

https://github.com/prtkm/jasp/blob/master/jasp/jasp_extensions.py#L1178

jkitchin commented 9 years ago

Thanks. I added this to jasp. https://github.com/jkitchin/jasp/commit/898992de3fde8cee40779f5500053e45eedc36bd

You can make these pull requests too.

prtkm commented 9 years ago

I have thought about making pull requests for issues such as these. However, my jasp_extensions file contains changes for it to work with SGE scheduler, which you probably don't want to merge. This will create a conflict while merging, which you will have to resolve by hand. I just thought it might be simpler to copy small changes and recommit them.

Apparently there is a way to partially merge pull requests, using something like git-cherry-pick (http://git-scm.com/docs/git-cherry-pick), which I was unaware of.

jkitchin commented 9 years ago

I have cherry picked before, but it was a little confusing. I am find with copying small changes in.

Prateek Mehta writes:

I have thought about making pull requests for issues such as these. However, my jasp_extensions file contains changes for to work with SGE scheduler, which you probably don't want to merge. I this will create a conflict while merging, which you will have to resolve by hand. I just thought it might be simpler to copy small changes and recommit them.

Apparently there is a way to partially merge pull requests, using something like git-cherry-pick (http://git-scm.com/docs/git-cherry-pick), which I was unaware of.

Reply to this email directly or view it on GitHub: https://github.com/jkitchin/jasp/issues/36#issuecomment-77194487

Professor John Kitchin Doherty Hall A207F Department of Chemical Engineering Carnegie Mellon University Pittsburgh, PA 15213 412-268-7803 @johnkitchin http://kitchingroup.cheme.cmu.edu