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totally stuffed it, here are the actual changes #39

Merged
merged 42 commits into from
Oct 31, 2023
Merged

totally stuffed it, here are the actual changes #39

merged 42 commits into from
Oct 31, 2023

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alexsquires
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@kavanase
Account for (rare) possibility of users on non UTF-8 compatible syste…
65ec614 
…ms, and add test
@kavanase
Suppress locale Error if not supported on GH Actions
136dc4a
@kavanase
Add instructions on files needed for defect parsing, how to compress …
7a41dc2 
…and download
@kavanase
Update matplotlib requirement
0a53118
@kavanase
Update POTCAR testing and remove old generation notebook
3d5d949
@kavanase
Update pycairo warning
2d91742
@kavanase
Formatting
f2b2ae3
@kavanase
Italicise "V" for vacancy in plotting
fb4098b
@kavanase
Add supercell_gen_kwargs test
1eda675
@kavanase
Update oxi-state handling to use pre-assigned oxi states if present
6d1110b
@kavanase
Use "Guessed Charges" in defect info output, to try encourage the use…
8f13966 
…r to use their head
@kavanase
Refactor oxidation state handling to avoid pymatgen failures
6abc6b3
@kavanase
Skip interstitial generation if gen_kwargs set to False
7672e33
@kavanase
If pymatgen oxi-state guessing fails, warn user and revert to (-1,0,+…
54a08d6 
…1) charge states for all
@kavanase
Ensure nicely-formatted italic V for vacancy in plotting
6a8bfb5
@kavanase
Add test for N-doped diamond supercell input (where pymatgen oxi st…
5a00b56 
…ate guessing fails)
@kavanase
Update probability_threshold from testing
1e06e05
@kavanase
Update defect generation tests to match
7513be0
@kavanase
Add charge state setting tests for tricky amphoteric cases, and a lat…
6d7937a 
…tice-vector-swapping test case
@kavanase
Add Sb2Si2Te6 charge state guessing case, tricky oxi-state guessing, …
3dca207 
…where pymatgen gives different results depending on `max_sites` usage
@kavanase
Add charge_state_gen_kwargs test
02b8488
@kavanase
Ensure guessed oxidation states are integers
9b5a83f
@kavanase
Try guess oxi-states without using max_sites first, and timeout if …
d7589c8 
…not finished after 10 seconds
@kavanase
Add tests for all attributes of DefectsGenerator
c03375e
@kavanase
Refactor development todo lists
8b847dc
@kavanase
Update ToDos
9fbb098
@kavanase
Add image Alt text
7a44236
@kavanase
Add static path
d490d56
@kavanase
Remove GH link
e2e51d7
@kavanase
Formatting
222d17e
@alexsquires alexsquires merged commit 81b7885 into SMTG-Bham:dopey_fermi Oct 31, 2023
0 of 4 checks passed
kavanase pushed a commit that referenced this pull request Nov 1, 2023
@alexsquires
Merge pull request #39 from alexsquires/master
2c1dcde 
totally stuffed it, here are the actual changes

Former-commit-id: 81b7885
kavanase pushed a commit that referenced this pull request Nov 1, 2023
@alexsquires
Merge pull request #39 from alexsquires/master
855443b 
totally stuffed it, here are the actual changes

Former-commit-id: 81b7885
Former-commit-id: 2c1dcde
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2 participants
@alexsquires @kavanase