Releases: jacksund/simmate
Releases · jacksund/simmate
Simmate 0.17.0
What's Changed
- fix email env vars 📫 by @jacksund in #615
- add docker install tips 🐳 by @jacksund in #621
- Update html components 🕸️ by @jacksund in #622
- Vectorize BadELF by @SWeav02 in #606
- update prefect to to >=2.0.0,<2.14.19 🤖 by @dependabot in #616
- Update mkdocstrings-python to >=0.7.1,<1.8.1 🤖 by @dependabot in #618
- Update plotly to >=5.4.0,<5.19.0 🤖 by @dependabot in #617
- Update pytest-mock to >=3.7.0,<3.12.1 🤖 by @dependabot in #619
- add populate col method 🍅 by @jacksund in #623
- update web components 🕷️ by @jacksund in #624
- add api token authentication 🔑 by @jacksund in #634
- add multselect ui element 🦋 by @jacksund in #636
- Update prefect to >=2.0.0,<2.16.2 🤖 by @dependabot in #626
- Update coverage to >=6.2,<7.4.4 🤖 by @dependabot in #629
- update docs and patch settings/tables 🐞 by @jacksund in #637
- convert all files to unix line endings 🐧 by @jacksund in #638
- add documentation utils for db tables 📚 by @jacksund in #645
- increase api rate limits 🏎️ by @jacksund in #647
- fix html linting 🥼 by @jacksund in #649
- fix macos ci testing 🧀 by @jacksund in #652
- Update mkdocstrings-python requirement from <1.8.1,>=0.7.1 to >=0.7.1,<1.10.1 by @dependabot in #651
- Update pytest-mock requirement from <3.12.1,>=3.7.0 to >=3.7.0,<3.14.1 by @dependabot in #640
- Update djangorestframework requirement from <3.14.1,>=3.13.1 to >=3.13.1,<3.15.2 by @dependabot in #639
- Update dask requirement from <2023.11.1,>=2023.6.1 to >=2023.6.1,<2024.4.3 by @dependabot in #650
- Updates to Electride Finder and Bug Fixes by @SWeav02 in #625
- prep 0.17.0 release 🧝 by @jacksund in #655
Full Changelog: v0.16.1...v0.17.0
Contributors
dependabot, jacksund, and SWeav02
Assets 2
Simmate 0.16.1
What's Changed
Full Changelog: v0.16.0...v0.16.1
Contributors
jacksund
Assets 2
Simmate 0.16.0
What's Changed
- refactor yaml configs and settings ⚙️ by @jacksund in #593
- add workflow decorator 🎀 by @jacksund in #600
- improve incar config for vasp flows 🍰 by @jacksund in #601
- add gitattributes config 🧼 by @jacksund in #602
- fix user given commands 🦋 by @jacksund in #603
- update qe app ☕ by @jacksund in #605
- update black 🖤 by @jacksund in #608
- refactor guides & use docker 🐳 by @jacksund in #604
- add config utils 🧰 by @jacksund in #609
- Add bader dockerfile 🐬 by @jacksund in #612
- prep v0.16.0 release 🧾 by @jacksund in #610
Full Changelog: v0.15.1...v0.16.0
Contributors
jacksund
Assets 2
Simmate 0.15.1
Contributors
jacksund and SWeav02
Assets 2
Simmate 0.15.0
What's Changed
- Update mp-api to <0.33.4 🤖 by @dependabot in #470
- Update coverage to <7.2.8 🤖 by @dependabot in #472
- add unicorn styling 🦄 by @jacksund in #477
- fix sqlite filtering bug 🦋 by @jacksund in #476
- Update django to <4.2.3 🤖 by @dependabot in #471
- Update dask to <2023.7.0 🤖 by @dependabot in #473
- allow custom web templates and static 🕷️ by @jacksund in #481
- add utils for pending jobs 🔨 by @jacksund in #482
- Update website ui 🎨 by @jacksund in #486
- ensure css and js are packaged 📦 by @jacksund in #487
- Update migrations and archives 📚 by @jacksund in #483
- fix data explorer counting ⌛ by @jacksund in #488
- allow required login and microsoft auth 🔑 by @jacksund in #493
- use https in prod servers 🧷 by @jacksund in #494
- add history tracking 🖊️ by @jacksund in #495
- Update dask-jobqueue to <=0.8.2 🤖 by @dependabot in #490
- Update pytest-mock to <3.11.2 🤖 by @dependabot in #492
- Update rich to <13.5.2 🤖 by @dependabot in #491
- add dj comments dep 💬 by @jacksund in #496
- Update pandas to <2.0.4 🤖 by @dependabot in #489
- fix page header name 🐛 by @jacksund in #497
- update data explorer ui 🌴 by @jacksund in #498
- add email timeouts ⌚ by @jacksund in #500
- disable email verification 📫 by @jacksund in #501
- fix filter tag getattr 🐛 by @jacksund in #502
- add db connect decorator 🔌 by @jacksund in #503
- update email configs 🎁 by @jacksund in #504
- add simple scheduler 📆 by @jacksund in #505
- add sdfdoodle template tag 🖊️ by @jacksund in #507
- Update plotly to <5.17.0 🤖 by @dependabot in #510
- Update mkdocs-material to <9.2.7 🤖 by @dependabot in #511
- Update coverage to <7.3.1 🤖 by @dependabot in #509
- Update pymatgen-analysis-diffusion to <=2023.8.15 🤖 by @dependabot in #508
- add workflow for web api calls🐯 by @jacksund in #512
- update dumpdata, web api, and utils 🧹 by @jacksund in #513
- optimize wf col updates 🐺 by @jacksund in #518
- Update django-unicorn to <=0.55.0 by @dependabot in #514
- Update pyyaml to <=6.0.1 🤖 by @dependabot in #515
- Update markdown to <=3.4.4 🤖 by @dependabot in #516
- Update cloudpickle to <=2.2.1 🤖 by @dependabot in #517
- limit web counted results 🔢 by @jacksund in #519
- add select2 utils 🎃 by @jacksund in #520
- add new req for allauth by @jacksund in #521
- move mol toolkit 🌽 by @jacksund in #523
- fix check-db util 🐞 by @jacksund in #534
- Update dask and pandas deps 🍏 by @dependabot in #524
- Update nest-asyncio to <1.5.9 🤖 by @dependabot in #525
- Update markdown to <=3.5.1 🤖 by @dependabot in #527
- Update pytest-django to <=4.6.0 🤖 by @dependabot in #526
- reset workflows app migrations 🪐 by @jacksund in #535
- pass tags in new-ind flows by @jacksund in #544
- add test suite guide & update prebuilt 📚 by @jacksund in #548
- add badelf and warren_lab apps 🎅 by @SWeav02 in #547
- Update mp-api to >=0.26.3,<0.39.2 🤖 by @dependabot in #539
- Update cloudpickle to >=2.1.0,<=3.0.0 🤖 by @dependabot in #541
- Update mkdocs-material >=8.4.1,<9.4.15 🤖 by @dependabot in #540
- Update django to >=4.0.0,<4.2.8 🤖 by @dependabot in #538
- remove mamba references 🐍 by @jacksund in #551
- add materials project app 🦖 by @jacksund in #572
- Bump pygraphviz to 1.11 🤖 by @dependabot in #578
- Update black to >=22.1.0,<23.13.0 🤖 by @dependabot in #577
- Update pytest-django to >=4.5.2,<=4.7.0 🤖 by @dependabot in #576
- Update mkdocstrings to >=0.19.0,<=0.24.0 🤖 by @dependabot in #579
- add quantum espresso support
by @jacksund in #571 - remove unused duplicated fxns 👮♂️ by @jacksund in #574
- remove badelf's copy of acf 🧝 by @jacksund in #573
- remove badelf cli 👋 by @jacksund in #575
- Add editable home view to website 🕸️ by @jacksund in #581
- prep v0.15.0 release 🚀 by @jacksund in #582
- patch release bugs 🐛 by @jacksund in #583
Full Changelog: v0.14.0...v0.15.0
Contributors
dependabot, jacksund, and SWeav02
Assets 2
Simmate 0.14.0
What's Changed
- add django-unicorn 🦄 by @jacksund in #417
- fix digital ocean db bug 🦈 by @jacksund in #425
- Update pytest-xdist to <3.3.0 🤖 by @dependabot in #420
- Update dj-database-url to <1.4.0 🤖 by @dependabot in #423
- Update rich to <13.3.4 🤖 by @dependabot in #421
- Update pymatgen to <2023.3.24 🤖 by @dependabot in #422
- update web ui and docs 🕸️ by @jacksund in #429
- update examples table 😎 by @becca9835 in #438
- add example for series of workflows 🧶 by @becca9835 in #439
- update website ui 🍒 by @jacksund in #440
- Update django-allauth to <=0.54.0 🤖 by @dependabot in #434
- Update markdown to <=3.4.3 🤖 by @dependabot in #435
- Update mkdocstrings to <=0.21.2 🤖 by @dependabot in #436
- Update plotly to <5.15.0 🤖 by @dependabot in #437
- misc updates to ui and utils ✨ by @jacksund in #447
- fix vasp and evo search bugs by @jacksund in #453
- Update pymatgen to <2023.5.32 🤖 by @dependabot in #456
- Update dask to <2023.6.0 🤖 by @dependabot in #457
- Update pytest to <7.3.2 🤖 by @dependabot in #458
- Update pytest-xdist to <3.4.0 🤖 by @dependabot in #455
- Update frozen.py by @becca9835 in #460
- Update frozen.py by @becca9835 in #461
- minor fixes to archiving 📚 by @jacksund in #462
- update molecule web ui 🍅 by @jacksund in #467
- standardize prev dir use 👀 by @jacksund in #466
- prep 0.14.0 release 🚲 by @jacksund in #474
New Contributors
- @becca9835 made their first contribution in #438
Full Changelog: v0.13.2...v0.14.0
Contributors
dependabot, jacksund, and becca9835
Assets 2
Simmate 0.13.2
Simmate 0.13.1
Contributors
jacksund
Assets 2
Simmate 0.13.0
What's Changed
- Update plotly requirement from <=5.10.0,>=5.4.0 to >=5.4.0,<5.12.0 by @dependabot in #307
- Bump pygraphviz from 0.19 to 1.10 by @dependabot in #306
- Update pymatgen requirement from <=2022.9.8,>=2022.1.9 to >=2022.1.9,<2022.10.23 by @dependabot in #305
- Update nest-asyncio requirement from <=1.5.5,>=1.5.5 to >=1.5.5,<1.5.7 by @dependabot in #303
- Update prefect requirement from <=2.0.4,>=2.0.0 to >=2.0.0,<2.6.6 by @dependabot in #304
- 🎷 update NEB workflows by @jacksund in #314
- 💯 add clease app by @laurenmm in #299
- 🎅 update badelf workflow by @jacksund in #315
- Update numpy to 1.23.5 🤖 by @dependabot in #318
- Update djangorestframework to 3.14.1 🤖 by @dependabot in #320
- Update distributed to 2022.11.0 🤖 by @dependabot in #321
- Update typer to 0.7.1 🤖 by @dependabot in #319
- Update mkdocs-material to 8.5.9 🤖 by @dependabot in #317
- Update mp-api to <0.29.5 🤖 by @dependabot in #327
- Update matminer to <0.8.1 🤖 by @dependabot in #326
- Update pytest-mock to <3.10.1 🤖 by @dependabot in #325
- Update pandas to <1.5.2 🤖 by @dependabot in #324
- Update numpy to 1.24.2 🤖 by @dependabot in #346
- Update pytest-xdist to 3.2.0 🤖 by @dependabot in #336
- Update dask to 2022.13.0 🤖 by @dependabot in #335
- Update mkdocstrings-python to <0.8.3 🤖 by @dependabot in #331
- Updated documents in the "full_guides" directory by @scott-materials in #342
- Update dj-database-url to1.3.0 🤖 by @dependabot in #350
- Update coverage to 7.0.5 🤖 by @dependabot in #351
- Update scikit-learn to 1.2.1 🤖 by @dependabot in #352
- Update mkdocstrings-python to 0.8.4 🤖 by @dependabot in #353
- Update pymatgen to <2022.11.8 🤖 by @dependabot in #323
- fix idpp sorting bug 🦋 by @jacksund in #322
- Migrate to app-based organization 🍎 by @jacksund in #354
- Rename workflow engine module 🚗 by @jacksund in #355
- add mamba options and deps 🐍 by @jacksund in #356
- move clease to optional dep 👋 by @jacksund in #357
- Update coverage to 7.0.6 🤖 by @dependabot in #362
- Update mp-api to 0.30.7 🤖 by @dependabot in #360
- Update isort to 5.11.5 🤖 by @dependabot in #359
- Update rich to 13.1.1 🤖 by @dependabot in #361
- Update plotly to 5.13.0 🤖 by @dependabot in #358
- bump min version for typer 🐝 by @jacksund in #363
- add PBEsol and HSEsol workflows 🎆 by @SWeav02 in #365
- refactor str to type util 🧶 by @jacksund in #368
- add sol static and fix broken doc links 📚 by @SWeav02 in #367
- Update rich to 13.2.1 🤖 by @dependabot in #370
- Update distributed to 2023.2.0 🤖 by @dependabot in #371
- Update pytest to 7.2.2 🤖 by @dependabot in #372
- Update django to 4.1.6 🤖 by @dependabot in #374
- Update pymatgen to 2023.1.21 🤖 by @dependabot in #373
- input files and ci updates 🔥 by @jacksund in #369
- Update black to 23.2.0 🤖 by @dependabot in #381
- Update mkdocs-material to 9.0.10 🤖 by @dependabot in #382
- Update requests to 2.28.3 🤖 by @dependabot in #380
- Update mp-api to 0.30.9 🤖 by @dependabot in #378
- Update pandas to 1.5.4 🤖 by @dependabot in #376
- add python 3.11 support 🐍 by @jacksund in #302
- add postgres database resets 🐘 by @jacksund in #383
- Update clease to 1.0.6 🤖 by @dependabot in #390
- Update scikit-learn to 1.2.2 🤖 by @dependabot in #391
- Update plotly to 5.14.0 🤖 by @dependabot in #392
- Update isort to 5.12.1 🤖 by @dependabot in #393
- support molecule-based data types🌽 by @jacksund in #384
- add docker builds 🐳 by @jacksund in #397
- fix mkdocs ci 🐝 by @jacksund in #398
- refactor neb module 🎷 by @jacksund in #386
- prep 0.13.0 release 🔥 by @jacksund in #399
New Contributors
Full Changelog: v0.12.0...v0.13.0
Contributors
dependabot, jacksund, and 3 other contributors
Assets 2
Simmate 0.12.0
What's Changed
- 🦀 update structure creators by @jacksund in #283
- 🤖 update dependencies by @jacksund in #286
- update docs by @jacksund in #287
- 🚒 update workflow engine by @jacksund in #288
- 🍏 update calypso creator by @jacksund in #289
- ⌚ add start and end time stamps for calcs by @jacksund in #290
- 🐦 update evolutionary search by @jacksund in #291
- 🔧 update creators by @jacksund in #292
- 🔥 benchmark evo search and minor fixes by @jacksund in #293
- 🍰 update parent selection by @jacksund in #297
- ☄️ add complex chemical system searches by @jacksund in #298
- 🎃 prep release by @jacksund in #300
Full Changelog: v0.11.1...v0.12.0
Contributors
jacksund