Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

doped v2.1 #40

Closed
wants to merge 843 commits into from
Closed

doped v2.1 #40

wants to merge 843 commits into from

Conversation

kavanase
Copy link
Member

@kavanase kavanase commented Nov 1, 2023

No description provided.

kavanase and others added 30 commits August 23, 2023 16:16
@kavanase
Update plotting/corrections tests to work on GH Actions without POTCARs
fea31fe 
Former-commit-id: 0a414fe [formerly 9ab2210]
Former-commit-id: 0f34a2e
@kavanase
Update README.md
9e0c326 
Former-commit-id: 9dc9e6e [formerly 11bc9e2]
Former-commit-id: ac12107
@kavanase
Update generation tests
d0bf439 
Former-commit-id: 10393ff [formerly fb552e7]
Former-commit-id: 461445d
@kavanase
Update VASP tests to work on GH Actions without POTCARs
4f6e176 
Former-commit-id: cf3b384 [formerly 40221a7]
Former-commit-id: 88262e5
@kavanase
Merge remote-tracking branch 'origin/pymatgen_refactor' into pymatgen…
d0ca5a9 
…_refactor

# Conflicts:
#	docs/Tips.rst


Former-commit-id: 450f968 [formerly e716389]
Former-commit-id: 1859295
@kavanase
Merge branch 'master' into pymatgen_refactor
c5f5b88 
Former-commit-id: b150d12 [formerly 1f3d0e8]
Former-commit-id: b15dcaa
@kavanase
Update pyproject.toml
a2a89cd 
Former-commit-id: 633ac95 [formerly fd6df7c]
Former-commit-id: 3d89b44
@kavanase
Update chemical potentials tests for new symmetry-broken molecule in …
877ed95 
…a box

Former-commit-id: 15ca82c [formerly b5c9bc2]
Former-commit-id: c316bfe
@kavanase
Update corrections tests
4c63f03 
Former-commit-id: 047d8f8 [formerly 88b76d7]
Former-commit-id: 5f3008f
@kavanase
Make GitHub tests verbose to show origin of failing tests
b4cce32 
Former-commit-id: 62cd0cb [formerly 0a72aea]
Former-commit-id: 3b9526c
@kavanase
Make YTOS tests more robust
b53b2c9 
Former-commit-id: 4d5e170 [formerly 2bdfbdb]
Former-commit-id: 582e3ef
@kavanase
Temporarily skip tests on release
9e27399 
Former-commit-id: 5b28714 [formerly 41d5ec3]
Former-commit-id: 3edea77
@kavanase
Bump changelog before release
953f9d9 
Former-commit-id: 1b6ecf6 [formerly d49479d]
Former-commit-id: e3e168f
@kavanase
Merge pull request #29 from SMTG-UCL/pymatgen_refactor
c4a3179 
`doped` 2.0, btchs

Former-commit-id: 7238847 [formerly db55743]
Former-commit-id: 0efba7a
@kavanase
Merge branch 'master' into develop
496a6e2 
# Conflicts:
#	doped/chemical_potentials.py


Former-commit-id: 22d1353 [formerly ca3014e]
Former-commit-id: dd1ca77
@kavanase
Change release.yml back after release
8505a99 
Former-commit-id: 7016026 [formerly 0804411]
Former-commit-id: 689438c
@kavanase
Use absolute rather than relative links in README, so images render…
f4652ec 
… on `PyPI`

Former-commit-id: b6c4d94 [formerly e5b2e86]
Former-commit-id: 5422670
@kavanase
Update chemical_potentials code, tests and tutorial
8d65a0e 
Former-commit-id: 137c003 [formerly 4173840]
Former-commit-id: cacfe25
@kavanase
Add dependabot.yml
bdba495 
Former-commit-id: c8460ff [formerly 8b9bbb6]
Former-commit-id: 46a8d50
@kavanase
Remove unnecessary ase import
c5a69fe 
Former-commit-id: 18261be [formerly ac9070d]
Former-commit-id: c097b6e
@kavanase
Update SnB requirement
e90d78a 
Former-commit-id: 60a304e [formerly 2d96187]
Former-commit-id: 3a9c2b4
@kavanase
Update tests (rounding issue on GH Actions)
d390a04 
Former-commit-id: 577572a [formerly 5be140a]
Former-commit-id: 77fbea9
@kavanase
Update TODOs
32b3388 
Former-commit-id: 44a4443 [formerly 6c938e7]
Former-commit-id: 6fa6c66
@kavanase
Update jsons
804e095 
Former-commit-id: e989291 [formerly b58cb60]
Former-commit-id: 0bf6930
@kavanase
Make generation site-matching tests more robust
26866f0 
Former-commit-id: 5a1f815 [formerly c0a1696]
Former-commit-id: f8e98bf
@kavanase
Ensure defect site mapped to unit cell
6a9321b 
Former-commit-id: 1b4f4dc [formerly a460a5f]
Former-commit-id: c28d228
@kavanase
Add Te_i_0 NEB relaxation gif
2bb5195 
Former-commit-id: cf0effe [formerly 20fefa0]
Former-commit-id: c405bf3
@kavanase
Refactor defect site mapping functions to be more pythonic
a8d016a 
Former-commit-id: f5bee08 [formerly 0649ca4]
Former-commit-id: 16e9077
@kavanase
Update tests
b13d2b1 
Former-commit-id: a7be9c4 [formerly d803666]
Former-commit-id: 3785aca
@kavanase
Update release.yml
bec2d8d 
Former-commit-id: 5f7c3c6 [formerly 9e8e407]
Former-commit-id: f386a58
kavanase added 27 commits October 29, 2023 16:11
@kavanase
Add FNV/eFNV plot customisation tests
333d32d 
Former-commit-id: 372aa832c7c2ee5776ab1ad0e459a5bd0a16daca
Former-commit-id: bfd8e2d
@kavanase
Add Kumagai error tolerance test
a5217c4 
Former-commit-id: 01010e03cc8a8419245b1be11e74d4cbd5ebb65f
Former-commit-id: 663ce3e
@kavanase
Add Freysoldt error tolerance test
f885718 
Former-commit-id: b252f9bcfbdc289fa44215ceef8b1beac644e9f9
Former-commit-id: d4b301c
@kavanase
Test returning correction errors
bf07284 
Former-commit-id: ed0875cd16f8a807b2c447e94d3364964a9b2f98
Former-commit-id: 19e2d4e
@kavanase
Update and expand VASP tests
56aeccb 
Former-commit-id: fc26561c730d979ed04c3080537adce1014c367a
Former-commit-id: 37ac9d2
@kavanase
Add tricky-interstitial test case for eFNV correction
da60d75 
Former-commit-id: 7d89be6eb44a20466a49e8afb28be7641d151de0
Former-commit-id: 1cfd37e
@kavanase
Use get_defect_name_from_defect if get_defect_name_from_entry fails
1b97939 
Former-commit-id: 89fe9d67e7e2e14ab351b043b68d9b36e295cb9b
Former-commit-id: cbe207c
@kavanase
Add test data
42f6cfc 
Former-commit-id: 3d685ed970d45d397c14115521ec5767554d700d
Former-commit-id: 9a551ae
@kavanase
Make VASP IO tests more verbose
f1f7dca 
Former-commit-id: cc4a403606462e848a96ccf91e8436fafe13d370
Former-commit-id: eea9e1e
@kavanase
Reduced N-doped diamond defect gen file size, add to-do note
e9a7cfa 
Former-commit-id: 3297c6803c2acb4fa635267599beaffb684318b9
Former-commit-id: 94d86e7
@kavanase
Update formation_energy_table
00ee95c 
Former-commit-id: 8a79490
@kavanase
Update get_defect_name_from_entry, now can get point group symmetri…
ec4b466 
…es of _relaxed_ defect structures 🔥

Former-commit-id: 735723a
@kavanase
Update eFNV test to account for new example data
0299ea3 
Former-commit-id: 0ba5aac
@kavanase
Ensure plt.clf() so plotting tests don't depend on ordering
243058a 
Former-commit-id: 8c23b1d
@kavanase
Allow for user_potcar_settings to be None in DefectDictSet tests
a78191f 
Former-commit-id: 92ab980
@kavanase
Avoid POTCAR warning when trying to guess defect charge state
94dfb52 
Former-commit-id: 477529f
@kavanase
Add symprec option to get_wyckoff
ab27ed0 
Former-commit-id: ccb0503
@kavanase
Fix chemical potentials error
95ee998 
Former-commit-id: 14ba552
@kavanase
Avoid charge-state guessing in test_corrections if POTCARs not avai…
d429b16 
…lable (to work on GH Actions), and INCAR writing/testing for charged defects if POTCARs not available (we through a `ValueError` for this)

Former-commit-id: 6da3121
@kavanase
Update CdTe VASP file IO tests
5ab820c 
Former-commit-id: 103a00a
@kavanase
Update GH Actions plotting tests
6f161ad 
Former-commit-id: fa6cc91
@kavanase
Tweak tests to work on GH Actions
9404688 
Former-commit-id: 2f84b2d
@kavanase
Bump changelog and version number before release
618dbfd 
Former-commit-id: a79ef45
@kavanase
Fix typo and rename test folder
0c71366 
Former-commit-id: 44a7143
@kavanase
Make tests compatible with python=3.8 and account for rare site-match…
22b87a8 
…ing case with defective supercells used as input

Former-commit-id: b80990d
@kavanase
Update parsing tutorial with new correction plots
4291959 
Former-commit-id: d6d05c4
@kavanase
Add sampling region shading to eFNV plots
644b5eb 
Former-commit-id: dc94d51
@kavanase kavanase closed this Nov 1, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
1 participant
@kavanase