logsdail carmm issues - Githubissues

logsdail / carmm

Scripts for creation, manipulation and analysis of geometric and electronic structure of molecular models

GNU General Public License v3.0

5 stars 17 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Counterpoise ase version 3.23

#174 GaryLZW opened 4 days ago
1
Accommodate ase 3.23 for the counterpoise function

#173 GaryLZW closed 4 days ago
0
Improved geodesic interpolate

#172 GabrielBram opened 6 days ago
1
Adjust location of .out file for Mulliken extraction

#171 ikowalec opened 3 weeks ago
1
Counterpoise onego--ase version

#170 GaryLZW closed 6 days ago
2
Fix the changing directory problem.

#169 GaryLZW closed 1 month ago
2
Always check stress in is_converged() if present in results

#168 ikowalec opened 1 month ago
2
Update environment.yml

#167 logsdail closed 1 month ago
3
Update README.md

#166 logsdail closed 1 month ago
3
Mulliken example notebook changes

#165 AkashHiregange closed 1 month ago
1
Hotfix updates to get newer python versions working 1

#164 logsdail closed 1 month ago
3
30 update codebase to work with Python 3.8 (and thus ase v3.23)

#163 logsdail opened 1 month ago
4
Hotfix - restrict CI tests to ASE v3.22.1 until codebase is checked.

#162 logsdail closed 1 month ago
0
Update yml files

#161 logsdail closed 1 month ago
4
Revert "Update README.md"

#160 logsdail closed 3 months ago
1
Update README.md

#159 logsdail closed 3 months ago
3
Geodesic Interpolated Starting Path

#158 GabrielBram opened 3 months ago
2
Update main.yml

#157 logsdail closed 3 months ago
3
Updating CodeCov API and tokens in case this resolves issues for some merge reqeusts

#156 logsdail closed 3 months ago
0
Mulliken.py, removed redundant functionalities for plot data, added f…

#155 AkashHiregange closed 1 month ago
3
Minor correction for one line of comment

#154 GaryLZW closed 3 months ago
1
Addressed a minor doc issue

#153 logsdail closed 3 months ago
1
Updated documentation of vibrations.py

#152 robinsonmt1 closed 3 months ago
1
Made some changes to the documentation of slab consistent bulk generator

#151 AkashHiregange closed 1 month ago
2
Hirshfeld Automation

#150 OscarvanVuren closed 3 months ago
2
fix a bug in counterpoise_onepot.py

#149 GaryLZW closed 4 months ago
1
MACE Preoptimisation for FHI-aims

#148 GabrielBram opened 4 months ago
5
Global variable changes to adsorbate placer GUI

#147 GabrielBram opened 4 months ago
2
Update AUTHORS.md - oxford comma

#146 logsdail closed 4 months ago
1
Remove redundant tools for mapping functions

#145 ikowalec closed 1 month ago
5
Update README.md

#144 logsdail closed 4 months ago
1
Adds 'custom' HPC option to React workflow.

#143 GabrielBram closed 4 months ago
2
User-supplied optimiser in react aims and mace

#142 ikowalec closed 5 months ago
1
update get_k_grid with more numpy arrays

#141 GaryLZW closed 5 months ago
1
[BUGFIX] is_converged() now looks at stress if forces are unavailable

#140 ikowalec closed 5 months ago
2
[WIP] reintroduced task farmed NEBs to workflows

#139 ikowalec opened 6 months ago
1
Bringing in MACE-MP workflows to CARMM

#138 ikowalec closed 5 months ago
5
single atom alloy surface builder

#137 ikowalec closed 6 months ago
3
Type cast system scraped variables otherwise I get an incompatible op…

#136 logsdail closed 7 months ago
4
plot_profiles

#135 ikowalec closed 7 months ago
3
New functionality for generating slab consistent bulk model

#134 AkashHiregange closed 4 months ago
6
A function to perform counterpoise correction

#133 GaryLZW closed 7 months ago
8
Update aims_path.py

#132 logsdail closed 8 months ago
6
231108 Hack - Docs to helper.py and change to logfile handling in react.py

#131 ikowalec closed 8 months ago
1
Restarting wrapper for ASE calculators

#130 PavelStishenko opened 10 months ago
0
Correct sloppy variables Rotation Box GUI

#129 GabrielBram closed 11 months ago
0
Improved clarity and introduced a CalculationHelper for restarts

#128 ikowalec closed 10 months ago
11
Calculation restart hotfix

#127 ikowalec closed 10 months ago
1
JW test push

#126 JackWarren23 opened 11 months ago
1
GCN.py

#125 lucahowles opened 11 months ago
4