Skip to content

Pull requests: ulissigroup/GASpy

New pull request New
Clear current search query, filters, and sorts
0 Open 28 Closed
0 Open 28 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Update gaspy.vasp_functions for Python 3
#101 by samueldy was merged Oct 30, 2020 Loading…
@ktran9891 @KirbyBroderick @unnattisharma
2
bulk_stability calculation unit test fixed
#100 by apalizha was merged Jun 29, 2020 Loading…
Debug changes from lwave and stability calculations
#99 by ktran9891 was merged Jun 29, 2020 Loading…
1
Avoid electronic logfiles
#96 by samueldy was merged Jun 11, 2020 Loading…
Function (& its test) that calculates electrochemical stability, updated version.
#94 by apalizha was closed Jun 27, 2020 Loading…
7
function that calculates electrochemical stability of bulk composition under reaction conditions.
#93 by apalizha was closed May 18, 2020 Loading…
8
pymatgen update, adsorption vector, dockerfile update
#92 by apalizha was merged Apr 2, 2020 Loading…
15
pymatgen update, addition of adsorption vector
#91 by apalizha was closed Apr 1, 2020 Loading…
2
Update the constrain_slab function
#89 by lixinyuu was closed Aug 29, 2019 Loading…
4
Add FW directories to adsorption collection
#87 by apalizha was merged Jul 24, 2019 Loading…
Correction on determining slab symmetricity
#84 by apalizha was merged Jul 12, 2019 Loading…
Change OOH max_adsorbate_movement thredhold, updated how GASpy determine if Slab is symmetric.
#83 by apalizha was merged Jul 12, 2019 Loading…
3
Updated surfaces.py to include bulk fw_info in surface MongoDB
#81 by apalizha was closed Jun 12, 2019 Loading…
Added a separate bulk_settings() for surface energy calculations
#80 by apalizha was merged Jun 9, 2019 Loading…
Adding test script for fireworks_helper_scripts
#75 by apalizha was merged Dec 17, 2018 Loading…
update branch
#74 by zulissi was merged Dec 6, 2018 Loading…
Apalizha added check job status
#73 by apalizha was merged Dec 17, 2018 Loading…
update feedback branch
#72 by zulissi was merged Dec 5, 2018 Loading…
fix catalog -> relaxed_bulk_catalog in gasdb.py
#71 by zulissi was merged Nov 29, 2018 Loading…
merge ktran updates
#70 by zulissi was merged Nov 28, 2018 Loading…
Revert "Merge pull request #67 from ulissigroup/master"
#69 by zulissi was merged Nov 28, 2018 Loading…
Merge pull request #67 from ulissigroup/master
#68 by zulissi was merged Nov 28, 2018 Loading…
update chemistry feedback
#67 by zulissi was merged Nov 28, 2018 Loading…
small fix for adsorbates not being generated for large slabs
#21 by zulissi was merged May 24, 2017 Loading…
Merge pull request #3 from ktran9891/master
#4 by zulissi was merged Apr 14, 2017 Loading…
ProTip! Updated in the last three days: updated:>2025-02-25.