Bader Analysis about dft-book

[jkitchin]

Thanks! At long last I have updated this. Thanks for the tips!

[prtkm]

Great! I pushed some changes into jasp recently, that automates the calculation of bader charges.

jkitchin/jasp#52

[jkitchin]

nice. Any chance you know the easy way for me to merge those back into jasp
from your fork? It seems like that should be a few git commands.

John

---

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

On Fri, Feb 12, 2016 at 4:26 PM, Prateek Mehta [email protected]
wrote:

Great! I pushed some changes into jasp recently, that automates the
calculation of bader charges.

jkitchin/jasp#52 jkitchin/jasp#52

—
Reply to this email directly or view it on GitHub
#2 (comment).

[prtkm]

I think you've already merged it! I made the PR on a clean fork of your
master.
On Feb 12, 2016 4:36 PM, "John Kitchin" [email protected] wrote:

nice. Any chance you know the easy way for me to merge those back into jasp
from your fork? It seems like that should be a few git commands.

John

---

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

On Fri, Feb 12, 2016 at 4:26 PM, Prateek Mehta [email protected]
wrote:

Great! I pushed some changes into jasp recently, that automates the
calculation of bader charges.

jkitchin/jasp#52 jkitchin/jasp#52

—
Reply to this email directly or view it on GitHub
#2 (comment).

—
Reply to this email directly or view it on GitHub
#2 (comment).

[prtkm]

These are the new functions in your jasp/master
https://github.com/jkitchin/jasp/blob/master/jasp/jasp_extensions.py#L1340

and https://github.com/jkitchin/jasp/blob/master/jasp/jasp_atoms.py#L89

[jkitchin]

sigh.. I am obviously too tired today. I was confused earlier because I
thought I couldn't find it! Thanks!

John

---

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

On Fri, Feb 12, 2016 at 4:44 PM, Prateek Mehta [email protected]
wrote:

These are the new functions in your jasp/master
https://github.com/jkitchin/jasp/blob/master/jasp/jasp_extensions.py#L1340

and https://github.com/jkitchin/jasp/blob/master/jasp/jasp_atoms.py#L89

—
Reply to this email directly or view it on GitHub
#2 (comment).