Simmate - Simmate 0.18.0

What's Changed

• add getitem tag and progress bar utils 🏷️ by @jacksund in https://github.com/jacksund/simmate/pull/654
• version js staticfiles to fix caching ♻️ by @jacksund in https://github.com/jacksund/simmate/pull/656
• add database doc utils 📦 by @jacksund in https://github.com/jacksund/simmate/pull/661
• update select2 html 🐭 by @jacksund in https://github.com/jacksund/simmate/pull/662
• add filtered scope mixin 🔭 by @jacksund in https://github.com/jacksund/simmate/pull/663
• rest api and filters rework 🧰 by @jacksund in https://github.com/jacksund/simmate/pull/664
• patch api typos 🐛 by @jacksund in https://github.com/jacksund/simmate/pull/666
• update default page size and add select all util 📟 by @jacksund in https://github.com/jacksund/simmate/pull/667
• Update ase requirement from <=3.22.1,>=3.22.1 to >=3.22.1,<=3.23.0 by @dependabot in https://github.com/jacksund/simmate/pull/660
• scikit-learn to <1.5.1 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/659
• Update pytest-django to <=4.8.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/657
• Update django-allauth requirement from <=0.58.0,>=0.56.0 to >=0.56.0,<=0.63.3 by @dependabot in https://github.com/jacksund/simmate/pull/658
• begin api rebuild 🥕 by @jacksund in https://github.com/jacksund/simmate/pull/668
• update data add ui 💯 by @jacksund in https://github.com/jacksund/simmate/pull/674
• update workflow column methods 🍅 by @jacksund in https://github.com/jacksund/simmate/pull/675
• update api filter template 🧼 by @jacksund in https://github.com/jacksund/simmate/pull/676
• fix api filter bug :cricket: by @jacksund in https://github.com/jacksund/simmate/pull/677
• allow no order_by 🔢 by @jacksund in https://github.com/jacksund/simmate/pull/678
• add chemdraw support 🤑 by @jacksund in https://github.com/jacksund/simmate/pull/679
• misc web ui and api updates by @jacksund in https://github.com/jacksund/simmate/pull/680
• patch order by and filtering logic 💡 by @jacksund in https://github.com/jacksund/simmate/pull/681
• fix spelling typo 🔍 by @jacksund in https://github.com/jacksund/simmate/pull/685
• update get_table util 🦖 by @jacksund in https://github.com/jacksund/simmate/pull/686
• add hash and column utils 🧰 by @jacksund in https://github.com/jacksund/simmate/pull/687
• add queryset utils ⌚ by @jacksund in https://github.com/jacksund/simmate/pull/691
• simplify data table ui 🧹 by @jacksund in https://github.com/jacksund/simmate/pull/692
• add user tracking 🔍 by @jacksund in https://github.com/jacksund/simmate/pull/688
• clean method based api filters 🧹 by @jacksund in https://github.com/jacksund/simmate/pull/694
• add molecular toolkit 🧑‍🔬 by @jacksund in https://github.com/jacksund/simmate/pull/697
• add toolkit updates 🧰 by @jacksund in https://github.com/jacksund/simmate/pull/698
• add qe workflows and outline evo updates 🪂 by @SWeav02 in https://github.com/jacksund/simmate/pull/696
• add ui template tags🎨 by @jacksund in https://github.com/jacksund/simmate/pull/699
• continue ui updates 🖌️ by @jacksund in https://github.com/jacksund/simmate/pull/701
• add fork of django unicorn 🦄 by @jacksund in https://github.com/jacksund/simmate/pull/702
• continue patching ui forms 🪡 by @jacksund in https://github.com/jacksund/simmate/pull/703
• patch create-many bug 🐛 by @jacksund in https://github.com/jacksund/simmate/pull/704
• update default ordering 🧽 by @jacksund in https://github.com/jacksund/simmate/pull/705
• add form optimizations and sql logging 🧼 by @jacksund in https://github.com/jacksund/simmate/pull/706
• add postgres rdkit app 🐘 by @jacksund in https://github.com/jacksund/simmate/pull/707
• add to_svg toolkit method by @jacksund in https://github.com/jacksund/simmate/pull/708
• deprec django_pandas dep 🐼 by @jacksund in https://github.com/jacksund/simmate/pull/709
• prototype staged workflow ♻️ by @SWeav02 in https://github.com/jacksund/simmate/pull/710
• Update chgcar sum by @SWeav02 in https://github.com/jacksund/simmate/pull/714
• add timer to structure transformations ⏱️ by @SWeav02 in https://github.com/jacksund/simmate/pull/717
• fix quantum espresso energies 🌟 by @SWeav02 in https://github.com/jacksund/simmate/pull/719
• badelf atom deletion bug-fix 🔍 by @SWeav02 in https://github.com/jacksund/simmate/pull/721
• add full dashboard html block 📉 by @jacksund in https://github.com/jacksund/simmate/pull/722
• add mol fingerprint methods ✋ by @jacksund in https://github.com/jacksund/simmate/pull/724
• patch mac os ci ☕ by @jacksund in https://github.com/jacksund/simmate/pull/725
• update black 🏴 by @jacksund in https://github.com/jacksund/simmate/pull/730
• rework evo stop conditions 🛑 by @SWeav02 in https://github.com/jacksund/simmate/pull/729
• update mkdocs 📚 by @jacksund in https://github.com/jacksund/simmate/pull/731
• patch autorefs sub-dep bug 🐛 by @jacksund in https://github.com/jacksund/simmate/pull/732
• add molecular dev apps 🛠️ by @jacksund in https://github.com/jacksund/simmate/pull/733
• add rdkit app config ⚙️ by @jacksund in https://github.com/jacksund/simmate/pull/734
• patch rdkit imports 🔬 by @jacksund in https://github.com/jacksund/simmate/pull/735
• pin rdkit js 🪛 by @jacksund in https://github.com/jacksund/simmate/pull/736
• dissolve database.third_parties into separate apps 💧 by @jacksund in https://github.com/jacksund/simmate/pull/737
• reorg dev modules and apps ♻️ by @jacksund in https://github.com/jacksund/simmate/pull/738
• refactor abstract workflows into base_flow_types 🚚 by @jacksund in https://github.com/jacksund/simmate/pull/739
• patch default settings ⚙️ by @jacksund in https://github.com/jacksund/simmate/pull/740
• update default fp size and minor patch👈 by @jacksund in https://github.com/jacksund/simmate/pull/741
• add pandas filter util and ui tag deferring 🐼 by @jacksund in https://github.com/jacksund/simmate/pull/742
• add third-party molecular data apps 🧑‍🌾 by @jacksund in https://github.com/jacksund/simmate/pull/743
• add covalency to badelf 🧝 by @SWeav02 in https://github.com/jacksund/simmate/pull/728
• patch sqlite3 custom path 🐛 by @jacksund in https://github.com/jacksund/simmate/pull/746
• allow data delete on update 🗑️ by @jacksund in https://github.com/jacksund/simmate/pull/748
• patch selectall buttons 🪡 by @jacksund in https://github.com/jacksund/simmate/pull/749
• add configs and migrations to mol apps 🥕 by @jacksund in https://github.com/jacksund/simmate/pull/750
• test abs links in docs 🧪 by @jacksund in https://github.com/jacksund/simmate/pull/751
• split shared elf features 🍌 by @SWeav02 in https://github.com/jacksund/simmate/pull/753
• grid label bug fix by @SWeav02 in https://github.com/jacksund/simmate/pull/754
• update docs and cleanup mol apps🖌️ by @jacksund in https://github.com/jacksund/simmate/pull/752
• patch smarts sets loading 🧵 by @jacksund in https://github.com/jacksund/simmate/pull/755
• update cli ☄️ by @jacksund in https://github.com/jacksund/simmate/pull/756
• update chemdraw.js lib 📶 by @jacksund in https://github.com/jacksund/simmate/pull/757
• prep 0.18.0 release 🚀 by @jacksund in https://github.com/jacksund/simmate/pull/758
• remove direct openeye dep 👀 by @jacksund in https://github.com/jacksund/simmate/pull/759

Full Changelog: https://github.com/jacksund/simmate/compare/v0.17.0...v0.18.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 1 year ago

Simmate - Simmate 0.17.0

What's Changed

• fix email env vars 📫 by @jacksund in https://github.com/jacksund/simmate/pull/615
• add docker install tips 🐳 by @jacksund in https://github.com/jacksund/simmate/pull/621
• Update html components 🕸️ by @jacksund in https://github.com/jacksund/simmate/pull/622
• Vectorize BadELF by @SWeav02 in https://github.com/jacksund/simmate/pull/606
• update prefect to to >=2.0.0,<2.14.19 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/616
• Update mkdocstrings-python to >=0.7.1,<1.8.1 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/618
• Update plotly to >=5.4.0,<5.19.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/617
• Update pytest-mock to >=3.7.0,<3.12.1 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/619
• add populate col method 🍅 by @jacksund in https://github.com/jacksund/simmate/pull/623
• update web components 🕷️ by @jacksund in https://github.com/jacksund/simmate/pull/624
• add api token authentication 🔑 by @jacksund in https://github.com/jacksund/simmate/pull/634
• add multselect ui element 🦋 by @jacksund in https://github.com/jacksund/simmate/pull/636
• Update prefect to >=2.0.0,<2.16.2 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/626
• Update coverage to >=6.2,<7.4.4 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/629
• update docs and patch settings/tables 🐞 by @jacksund in https://github.com/jacksund/simmate/pull/637
• convert all files to unix line endings 🐧 by @jacksund in https://github.com/jacksund/simmate/pull/638
• add documentation utils for db tables 📚 by @jacksund in https://github.com/jacksund/simmate/pull/645
• increase api rate limits 🏎️ by @jacksund in https://github.com/jacksund/simmate/pull/647
• fix html linting 🥼 by @jacksund in https://github.com/jacksund/simmate/pull/649
• fix macos ci testing 🧀 by @jacksund in https://github.com/jacksund/simmate/pull/652
• Update mkdocstrings-python requirement from <1.8.1,>=0.7.1 to >=0.7.1,<1.10.1 by @dependabot in https://github.com/jacksund/simmate/pull/651
• Update pytest-mock requirement from <3.12.1,>=3.7.0 to >=3.7.0,<3.14.1 by @dependabot in https://github.com/jacksund/simmate/pull/640
• Update djangorestframework requirement from <3.14.1,>=3.13.1 to >=3.13.1,<3.15.2 by @dependabot in https://github.com/jacksund/simmate/pull/639
• Update dask requirement from <2023.11.1,>=2023.6.1 to >=2023.6.1,<2024.4.3 by @dependabot in https://github.com/jacksund/simmate/pull/650
• Updates to Electride Finder and Bug Fixes by @SWeav02 in https://github.com/jacksund/simmate/pull/625
• prep 0.17.0 release 🧝 by @jacksund in https://github.com/jacksund/simmate/pull/655

Full Changelog: https://github.com/jacksund/simmate/compare/v0.16.1...v0.17.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 2 years ago

Simmate - Simmate 0.16.1

What's Changed

• fix guide typos and bugs 🎓 by @jacksund in https://github.com/jacksund/simmate/pull/613
• prep v0.16.1 release by @jacksund in https://github.com/jacksund/simmate/pull/614

Full Changelog: https://github.com/jacksund/simmate/compare/v0.16.0...v0.16.1

Scientific Software - Peer-reviewed - Python
Published by jacksund over 2 years ago

Simmate - Simmate 0.16.0

What's Changed

• refactor yaml configs and settings ⚙️ by @jacksund in https://github.com/jacksund/simmate/pull/593
• add workflow decorator 🎀 by @jacksund in https://github.com/jacksund/simmate/pull/600
• improve incar config for vasp flows 🍰 by @jacksund in https://github.com/jacksund/simmate/pull/601
• add gitattributes config 🧼 by @jacksund in https://github.com/jacksund/simmate/pull/602
• fix user given commands 🦋 by @jacksund in https://github.com/jacksund/simmate/pull/603
• update qe app ☕ by @jacksund in https://github.com/jacksund/simmate/pull/605
• update black 🖤 by @jacksund in https://github.com/jacksund/simmate/pull/608
• refactor guides & use docker 🐳 by @jacksund in https://github.com/jacksund/simmate/pull/604
• add config utils 🧰 by @jacksund in https://github.com/jacksund/simmate/pull/609
• Add bader dockerfile 🐬 by @jacksund in https://github.com/jacksund/simmate/pull/612
• prep v0.16.0 release 🧾 by @jacksund in https://github.com/jacksund/simmate/pull/610

Full Changelog: https://github.com/jacksund/simmate/compare/v0.15.1...v0.16.0

Scientific Software - Peer-reviewed - Python
Published by jacksund over 2 years ago

Simmate - Simmate 0.15.1

What's Changed

• clean docs using AI 💻 by @jacksund in https://github.com/jacksund/simmate/pull/590
• reorganize docs 📚 by @jacksund in https://github.com/jacksund/simmate/pull/591
• Fix badelf and add tests by @SWeav02 in https://github.com/jacksund/simmate/pull/588
• prep release 🔥 by @jacksund in https://github.com/jacksund/simmate/pull/597

Full Changelog: https://github.com/jacksund/simmate/compare/v0.15.0...v0.15.1

Scientific Software - Peer-reviewed - Python
Published by jacksund over 2 years ago

Simmate - Simmate 0.15.0

What's Changed

• Update mp-api to <0.33.4 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/470
• Update coverage to <7.2.8 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/472
• add unicorn styling 🦄 by @jacksund in https://github.com/jacksund/simmate/pull/477
• fix sqlite filtering bug 🦋 by @jacksund in https://github.com/jacksund/simmate/pull/476
• Update django to <4.2.3 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/471
• Update dask to <2023.7.0 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/473
• allow custom web templates and static 🕷️ by @jacksund in https://github.com/jacksund/simmate/pull/481
• add utils for pending jobs 🔨 by @jacksund in https://github.com/jacksund/simmate/pull/482
• Update website ui 🎨 by @jacksund in https://github.com/jacksund/simmate/pull/486
• ensure css and js are packaged 📦 by @jacksund in https://github.com/jacksund/simmate/pull/487
• Update migrations and archives 📚 by @jacksund in https://github.com/jacksund/simmate/pull/483
• fix data explorer counting ⌛ by @jacksund in https://github.com/jacksund/simmate/pull/488
• allow required login and microsoft auth 🔑 by @jacksund in https://github.com/jacksund/simmate/pull/493
• use https in prod servers 🧷 by @jacksund in https://github.com/jacksund/simmate/pull/494
• add history tracking 🖊️ by @jacksund in https://github.com/jacksund/simmate/pull/495
• Update dask-jobqueue to <=0.8.2 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/490
• Update pytest-mock to <3.11.2 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/492
• Update rich to <13.5.2 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/491
• add dj comments dep 💬 by @jacksund in https://github.com/jacksund/simmate/pull/496
• Update pandas to <2.0.4 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/489
• fix page header name 🐛 by @jacksund in https://github.com/jacksund/simmate/pull/497
• update data explorer ui 🌴 by @jacksund in https://github.com/jacksund/simmate/pull/498
• add email timeouts ⌚ by @jacksund in https://github.com/jacksund/simmate/pull/500
• disable email verification 📫 by @jacksund in https://github.com/jacksund/simmate/pull/501
• fix filter tag getattr 🐛 by @jacksund in https://github.com/jacksund/simmate/pull/502
• add db connect decorator 🔌 by @jacksund in https://github.com/jacksund/simmate/pull/503
• update email configs 🎁 by @jacksund in https://github.com/jacksund/simmate/pull/504
• add simple scheduler 📆 by @jacksund in https://github.com/jacksund/simmate/pull/505
• add sdfdoodle template tag 🖊️ by @jacksund in https://github.com/jacksund/simmate/pull/507
• Update plotly to <5.17.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/510
• Update mkdocs-material to <9.2.7 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/511
• Update coverage to <7.3.1 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/509
• Update pymatgen-analysis-diffusion to <=2023.8.15 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/508
• add workflow for web api calls🐯 by @jacksund in https://github.com/jacksund/simmate/pull/512
• update dumpdata, web api, and utils 🧹 by @jacksund in https://github.com/jacksund/simmate/pull/513
• optimize wf col updates 🐺 by @jacksund in https://github.com/jacksund/simmate/pull/518
• Update django-unicorn to <=0.55.0 by @dependabot in https://github.com/jacksund/simmate/pull/514
• Update pyyaml to <=6.0.1 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/515
• Update markdown to <=3.4.4 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/516
• Update cloudpickle to <=2.2.1 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/517
• limit web counted results 🔢 by @jacksund in https://github.com/jacksund/simmate/pull/519
• add select2 utils 🎃 by @jacksund in https://github.com/jacksund/simmate/pull/520
• add new req for allauth by @jacksund in https://github.com/jacksund/simmate/pull/521
• move mol toolkit 🌽 by @jacksund in https://github.com/jacksund/simmate/pull/523
• fix check-db util 🐞 by @jacksund in https://github.com/jacksund/simmate/pull/534
• Update dask and pandas deps 🍏 by @dependabot in https://github.com/jacksund/simmate/pull/524
• Update nest-asyncio to <1.5.9 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/525
• Update markdown to <=3.5.1 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/527
• Update pytest-django to <=4.6.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/526
• reset workflows app migrations 🪐 by @jacksund in https://github.com/jacksund/simmate/pull/535
• pass tags in new-ind flows by @jacksund in https://github.com/jacksund/simmate/pull/544
• add test suite guide & update prebuilt 📚 by @jacksund in https://github.com/jacksund/simmate/pull/548
• add badelf and warren_lab apps :santa: by @SWeav02 in https://github.com/jacksund/simmate/pull/547
• Update mp-api to >=0.26.3,<0.39.2 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/539
• Update cloudpickle to >=2.1.0,<=3.0.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/541
• Update mkdocs-material >=8.4.1,<9.4.15 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/540
• Update django to >=4.0.0,<4.2.8 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/538
• remove mamba references 🐍 by @jacksund in https://github.com/jacksund/simmate/pull/551
• add materials project app 🦖 by @jacksund in https://github.com/jacksund/simmate/pull/572
• Bump pygraphviz to 1.11 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/578
• Update black to >=22.1.0,<23.13.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/577
• Update pytest-django to >=4.5.2,<=4.7.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/576
• Update mkdocstrings to >=0.19.0,<=0.24.0 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/579
• add quantum espresso support :atom: by @jacksund in https://github.com/jacksund/simmate/pull/571
• remove unused duplicated fxns 👮‍♂️ by @jacksund in https://github.com/jacksund/simmate/pull/574
• remove badelf's copy of acf 🧝 by @jacksund in https://github.com/jacksund/simmate/pull/573
• remove badelf cli 👋 by @jacksund in https://github.com/jacksund/simmate/pull/575
• Add editable home view to website 🕸️ by @jacksund in https://github.com/jacksund/simmate/pull/581
• prep v0.15.0 release 🚀 by @jacksund in https://github.com/jacksund/simmate/pull/582
• patch release bugs 🐛 by @jacksund in https://github.com/jacksund/simmate/pull/583

Full Changelog: https://github.com/jacksund/simmate/compare/v0.14.0...v0.15.0

Scientific Software - Peer-reviewed - Python
Published by jacksund over 2 years ago

Simmate - Simmate 0.14.0

What's Changed

• add django-unicorn 🦄 by @jacksund in https://github.com/jacksund/simmate/pull/417
• fix digital ocean db bug 🦈 by @jacksund in https://github.com/jacksund/simmate/pull/425
• Update pytest-xdist to <3.3.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/420
• Update dj-database-url to <1.4.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/423
• Update rich to <13.3.4 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/421
• Update pymatgen to <2023.3.24 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/422
• update web ui and docs 🕸️ by @jacksund in https://github.com/jacksund/simmate/pull/429
• update examples table 😎 by @becca9835 in https://github.com/jacksund/simmate/pull/438
• add example for series of workflows 🧶 by @becca9835 in https://github.com/jacksund/simmate/pull/439
• update website ui 🍒 by @jacksund in https://github.com/jacksund/simmate/pull/440
• Update django-allauth to <=0.54.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/434
• Update markdown to <=3.4.3 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/435
• Update mkdocstrings to <=0.21.2 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/436
• Update plotly to <5.15.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/437
• misc updates to ui and utils ✨ by @jacksund in https://github.com/jacksund/simmate/pull/447
• fix vasp and evo search bugs by @jacksund in https://github.com/jacksund/simmate/pull/453
• Update pymatgen to <2023.5.32 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/456
• Update dask to <2023.6.0 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/457
• Update pytest to <7.3.2 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/458
• Update pytest-xdist to <3.4.0 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/455
• Update frozen.py by @becca9835 in https://github.com/jacksund/simmate/pull/460
• Update frozen.py by @becca9835 in https://github.com/jacksund/simmate/pull/461
• minor fixes to archiving 📚 by @jacksund in https://github.com/jacksund/simmate/pull/462
• update molecule web ui 🍅 by @jacksund in https://github.com/jacksund/simmate/pull/467
• standardize prev dir use :eyes: by @jacksund in https://github.com/jacksund/simmate/pull/466
• prep 0.14.0 release :bike: by @jacksund in https://github.com/jacksund/simmate/pull/474

New Contributors

• @becca9835 made their first contribution in https://github.com/jacksund/simmate/pull/438

Full Changelog: https://github.com/jacksund/simmate/compare/v0.13.2...v0.14.0

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 3 years ago

Simmate - Simmate 0.13.2

What's Changed

• fix pickling bug ⛏️ by @jacksund in https://github.com/jacksund/simmate/pull/412
• refactor docs & web ui for data 🍓 by @jacksund in https://github.com/jacksund/simmate/pull/413
• prep patch release :carrot: by @jacksund in https://github.com/jacksund/simmate/pull/414

Full Changelog: https://github.com/jacksund/simmate/compare/v0.13.1...v0.13.2

Scientific Software - Peer-reviewed - Python
Published by jacksund about 3 years ago

Simmate - Simmate 0.13.1

What's Changed

• fix connection close after long flow runs 🐉 by @jacksund in https://github.com/jacksund/simmate/pull/401
• add fix for db reset 🔗 by @jacksund in https://github.com/jacksund/simmate/pull/403
• update dj postgres engine 🐘 by @jacksund in https://github.com/jacksund/simmate/pull/405
• add misc vasp fixes 🍉 by @jacksund in https://github.com/jacksund/simmate/pull/406
• prep release 🚀 by @jacksund in https://github.com/jacksund/simmate/pull/409

Full Changelog: https://github.com/jacksund/simmate/compare/v0.13.0...v0.13.1

Scientific Software - Peer-reviewed - Python
Published by jacksund about 3 years ago

Simmate - 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 https://github.com/jacksund/simmate/pull/307
• Bump pygraphviz from 0.19 to 1.10 by @dependabot in https://github.com/jacksund/simmate/pull/306
• Update pymatgen requirement from <=2022.9.8,>=2022.1.9 to >=2022.1.9,<2022.10.23 by @dependabot in https://github.com/jacksund/simmate/pull/305
• Update nest-asyncio requirement from <=1.5.5,>=1.5.5 to >=1.5.5,<1.5.7 by @dependabot in https://github.com/jacksund/simmate/pull/303
• Update prefect requirement from <=2.0.4,>=2.0.0 to >=2.0.0,<2.6.6 by @dependabot in https://github.com/jacksund/simmate/pull/304
• :saxophone: update NEB workflows by @jacksund in https://github.com/jacksund/simmate/pull/314
• 💯 add clease app by @laurenmm in https://github.com/jacksund/simmate/pull/299
• :santa: update badelf workflow by @jacksund in https://github.com/jacksund/simmate/pull/315
• Update numpy to 1.23.5 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/318
• Update djangorestframework to 3.14.1 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/320
• Update distributed to 2022.11.0 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/321
• Update typer to 0.7.1 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/319
• Update mkdocs-material to 8.5.9 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/317
• Update mp-api to <0.29.5 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/327
• Update matminer to <0.8.1 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/326
• Update pytest-mock to <3.10.1 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/325
• Update pandas to <1.5.2 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/324
• Update numpy to 1.24.2 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/346
• Update pytest-xdist to 3.2.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/336
• Update dask to 2022.13.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/335
• Update mkdocstrings-python to <0.8.3 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/331
• Updated documents in the "full_guides" directory by @scott-materials in https://github.com/jacksund/simmate/pull/342
• Update dj-database-url to1.3.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/350
• Update coverage to 7.0.5 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/351
• Update scikit-learn to 1.2.1 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/352
• Update mkdocstrings-python to 0.8.4 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/353
• Update pymatgen to <2022.11.8 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/323
• fix idpp sorting bug :butterfly: by @jacksund in https://github.com/jacksund/simmate/pull/322
• Migrate to app-based organization 🍎 by @jacksund in https://github.com/jacksund/simmate/pull/354
• Rename workflow engine module 🚗 by @jacksund in https://github.com/jacksund/simmate/pull/355
• add mamba options and deps 🐍 by @jacksund in https://github.com/jacksund/simmate/pull/356
• move clease to optional dep 👋 by @jacksund in https://github.com/jacksund/simmate/pull/357
• Update coverage to 7.0.6 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/362
• Update mp-api to 0.30.7 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/360
• Update isort to 5.11.5 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/359
• Update rich to 13.1.1 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/361
• Update plotly to 5.13.0 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/358
• bump min version for typer 🐝 by @jacksund in https://github.com/jacksund/simmate/pull/363
• add PBEsol and HSEsol workflows 🎆 by @SWeav02 in https://github.com/jacksund/simmate/pull/365
• refactor str to type util 🧶 by @jacksund in https://github.com/jacksund/simmate/pull/368
• add sol static and fix broken doc links :books: by @SWeav02 in https://github.com/jacksund/simmate/pull/367
• Update rich to 13.2.1 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/370
• Update distributed to 2023.2.0 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/371
• Update pytest to 7.2.2 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/372
• Update django to 4.1.6 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/374
• Update pymatgen to 2023.1.21 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/373
• input files and ci updates 🔥 by @jacksund in https://github.com/jacksund/simmate/pull/369
• Update black to 23.2.0 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/381
• Update mkdocs-material to 9.0.10 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/382
• Update requests to 2.28.3 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/380
• Update mp-api to 0.30.9 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/378
• Update pandas to 1.5.4 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/376
• add python 3.11 support :snake: by @jacksund in https://github.com/jacksund/simmate/pull/302
• add postgres database resets 🐘 by @jacksund in https://github.com/jacksund/simmate/pull/383
• Update clease to 1.0.6 🤖 by @dependabot in https://github.com/jacksund/simmate/pull/390
• Update scikit-learn to 1.2.2 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/391
• Update plotly to 5.14.0 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/392
• Update isort to 5.12.1 :robot: by @dependabot in https://github.com/jacksund/simmate/pull/393
• support molecule-based data types🌽 by @jacksund in https://github.com/jacksund/simmate/pull/384
• add docker builds 🐳 by @jacksund in https://github.com/jacksund/simmate/pull/397
• fix mkdocs ci 🐝 by @jacksund in https://github.com/jacksund/simmate/pull/398
• refactor neb module 🎷 by @jacksund in https://github.com/jacksund/simmate/pull/386
• prep 0.13.0 release 🔥 by @jacksund in https://github.com/jacksund/simmate/pull/399

New Contributors

• @SWeav02 made their first contribution in https://github.com/jacksund/simmate/pull/365

Full Changelog: https://github.com/jacksund/simmate/compare/v0.12.0...v0.13.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 3 years ago

Simmate - Simmate 0.12.0

What's Changed

• :crab: update structure creators by @jacksund in https://github.com/jacksund/simmate/pull/283
• :robot: update dependencies by @jacksund in https://github.com/jacksund/simmate/pull/286
• update docs by @jacksund in https://github.com/jacksund/simmate/pull/287
• :fire_engine: update workflow engine by @jacksund in https://github.com/jacksund/simmate/pull/288
• :green_apple: update calypso creator by @jacksund in https://github.com/jacksund/simmate/pull/289
• :watch: add start and end time stamps for calcs by @jacksund in https://github.com/jacksund/simmate/pull/290
• :bird: update evolutionary search by @jacksund in https://github.com/jacksund/simmate/pull/291
• :wrench: update creators by @jacksund in https://github.com/jacksund/simmate/pull/292
• :fire: benchmark evo search and minor fixes by @jacksund in https://github.com/jacksund/simmate/pull/293
• :cake: update parent selection by @jacksund in https://github.com/jacksund/simmate/pull/297
• :comet: add complex chemical system searches by @jacksund in https://github.com/jacksund/simmate/pull/298
• :jackolantern: prep release by @jacksund in https://github.com/jacksund/simmate/pull/300

Full Changelog: https://github.com/jacksund/simmate/compare/v0.11.1...v0.12.0

Scientific Software - Peer-reviewed - Python
Published by jacksund over 3 years ago

Simmate - Simmate 0.11.1

What's Changed

• :bug: fix transaction and release minor by @jacksund in https://github.com/jacksund/simmate/pull/285

Full Changelog: https://github.com/jacksund/simmate/compare/v0.11.0...v0.11.1

Scientific Software - Peer-reviewed - Python
Published by jacksund over 3 years ago

Simmate - Simmate 0.11.0

What's Changed

• :apple: condense api filter functionality by @jacksund in https://github.com/jacksund/simmate/pull/263
• :chestnut: allow dynamic archive_fields by @jacksund in https://github.com/jacksund/simmate/pull/265
• :tulip: allow toml input files by @jacksund in https://github.com/jacksund/simmate/pull/268
• :lady_beetle: fix explore to accept calc name by @jacksund in https://github.com/jacksund/simmate/pull/269
• :gorilla: update binary search outputs by @jacksund in https://github.com/jacksund/simmate/pull/270
• 🔥 refactor outputs and database saves by @jacksund in https://github.com/jacksund/simmate/pull/271
• :cake: update custom flow runs by @jacksund in https://github.com/jacksund/simmate/pull/273
• :paintbrush: add plotting base classes by @jacksund in https://github.com/jacksund/simmate/pull/275
• :spider_web: update website by @jacksund in https://github.com/jacksund/simmate/pull/276
• :apple: update custom app guides by @jacksund in https://github.com/jacksund/simmate/pull/277
• :sunny: update evolutionary searches by @jacksund in https://github.com/jacksund/simmate/pull/278
• :grapes: move to app-based calculators by @jacksund in https://github.com/jacksund/simmate/pull/279
• :drum: misc evo search updates by @jacksund in https://github.com/jacksund/simmate/pull/280
• ⛵ update docs and minor fixes by @jacksund in https://github.com/jacksund/simmate/pull/281
• :recycle: prep release by @jacksund in https://github.com/jacksund/simmate/pull/282

Full Changelog: https://github.com/jacksund/simmate/compare/v0.10.0...v0.11.0

Scientific Software - Peer-reviewed - Python
Published by jacksund over 3 years ago

Simmate - Simmate 0.10.0

What's Changed

• :bulb: update release notes by @jacksund in https://github.com/jacksund/simmate/pull/228
• :spider: update dependencies by @jacksund in https://github.com/jacksund/simmate/pull/230
• ❄️ fix pytest on windows by @jacksund in https://github.com/jacksund/simmate/pull/231
• 🐳 update digitalocean and docker builds by @jacksund in https://github.com/jacksund/simmate/pull/232
• :saxophone: add base NEB workflows by @jacksund in https://github.com/jacksund/simmate/pull/234
• :rainbow: switch to typer and rich by @jacksund in https://github.com/jacksund/simmate/pull/236
• :books: update docs for all parameters by @jacksund in https://github.com/jacksund/simmate/pull/238
• :football: add symmetry reduction features by @jacksund in https://github.com/jacksund/simmate/pull/239
• Update 06Buildcustom_workflows.md by @laurenmm in https://github.com/jacksund/simmate/pull/241
• :books: fix typos by @jacksund in https://github.com/jacksund/simmate/pull/242
• :shark: refactor transform and add extreme sym by @jacksund in https://github.com/jacksund/simmate/pull/240
• 🦋 condense workitem and fix minor bugs by @jacksund in https://github.com/jacksund/simmate/pull/245
• Tutorials update 🍞 by @laurenmm in https://github.com/jacksund/simmate/pull/243
• :boom: add variable composition searches by @jacksund in https://github.com/jacksund/simmate/pull/246
• :sparkles: switch api docs to mkdocs by @jacksund in https://github.com/jacksund/simmate/pull/247
• :bird: fix broken links to new docs by @jacksund in https://github.com/jacksund/simmate/pull/249
• :toolbox: drop tqdm dep by @jacksund in https://github.com/jacksund/simmate/pull/250
• :rose: update workflow docs and allow custom yaml by @jacksund in https://github.com/jacksund/simmate/pull/253
• :trophy: update matproj data by @jacksund in https://github.com/jacksund/simmate/pull/252
• :bee: fix resource busy and write_summary errors by @jacksund in https://github.com/jacksund/simmate/pull/257
• :trumpet: fix neb bugs by @jacksund in https://github.com/jacksund/simmate/pull/258
• :books: update docs and main readme by @jacksund in https://github.com/jacksund/simmate/pull/259
• :seedling: add binary search by @jacksund in https://github.com/jacksund/simmate/pull/260
• :+1: prep release by @jacksund in https://github.com/jacksund/simmate/pull/261

Full Changelog: https://github.com/jacksund/simmate/compare/v0.9.0...v0.10.0

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 4 years ago

Simmate - Simmate 0.9.0

What's Changed

• :wolf: update evolutionary search using feedback by @jacksund in https://github.com/jacksund/simmate/pull/222
• :shell: add output files to evo search by @jacksund in https://github.com/jacksund/simmate/pull/223
• :boom: add isort and update docs by @jacksund in https://github.com/jacksund/simmate/pull/224
• :gem: add experimental steady-states by @jacksund in https://github.com/jacksund/simmate/pull/225
• :zap: prep release and minor fixes by @jacksund in https://github.com/jacksund/simmate/pull/226
• :beetle: quick bug fix with run_cloud source by @jacksund in https://github.com/jacksund/simmate/pull/227

Full Changelog: https://github.com/jacksund/simmate/compare/v0.8.0...v0.9.0

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 4 years ago

Simmate - Simmate 0.8.0

What's Changed

• :lemon: continue adding MP workflows by @jacksund in https://github.com/jacksund/simmate/pull/209
• :mango: condense boilerplate required for s3 workflows by @jacksund in https://github.com/jacksund/simmate/pull/210
• :cherries: allow compressed test files by @jacksund in https://github.com/jacksund/simmate/pull/211
• :books: switch os.path use to pathlib.Path by @jacksund in https://github.com/jacksund/simmate/pull/212
• :banana: add default executor and isolate prefect by @jacksund in https://github.com/jacksund/simmate/pull/213
• :deciduous_tree: add logging by @jacksund in https://github.com/jacksund/simmate/pull/214
• :fish: update evo search default executor by @jacksund in https://github.com/jacksund/simmate/pull/215
• :dizzy: update custom workflow guides by @jacksund in https://github.com/jacksund/simmate/pull/216
• :basketball: the ceiling is the roof by @jacksund in https://github.com/jacksund/simmate/pull/217
• :shield: upgrade setuptools and pin max deps by @jacksund in https://github.com/jacksund/simmate/pull/218
• :sunrise: prep 0.8.0 release by @jacksund in https://github.com/jacksund/simmate/pull/219

Full Changelog: https://github.com/jacksund/simmate/compare/v0.7.3...v0.8.0

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 4 years ago

Simmate - Simmate 0.7.3

What's Changed

• :frog: switch to pdoc action by @jacksund in https://github.com/jacksund/simmate/pull/204
• :frog: fix pdoc action by @jacksund in https://github.com/jacksund/simmate/pull/205
• :grapes: clean and ignore local pdoc by @jacksund in https://github.com/jacksund/simmate/pull/206
• 🦋 fix handling of prefect futures by @jacksund in https://github.com/jacksund/simmate/pull/208

Full Changelog: https://github.com/jacksund/simmate/compare/v0.7.2...v0.7.3

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 4 years ago

Simmate - Simmate 0.7.2

What's Changed

• :parachute: move to pyproject and add joss by @jacksund in https://github.com/jacksund/simmate/pull/197
• :timer_clock: add walltime checks and continuation jobs by @jacksund in https://github.com/jacksund/simmate/pull/199
• 🐞 update issue templates by @jacksund in https://github.com/jacksund/simmate/pull/202
• 🐠 update to prefect orion 2.0 by @jacksund in https://github.com/jacksund/simmate/pull/200
• 🤑 prep release by @jacksund in https://github.com/jacksund/simmate/pull/203

Full Changelog: https://github.com/jacksund/simmate/compare/v0.7.1...v0.7.2

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 4 years ago

Simmate - Simmate 0.7.1

What's Changed

• :bird: fix missing svg files by @jacksund in https://github.com/jacksund/simmate/pull/196

Full Changelog: https://github.com/jacksund/simmate/compare/v0.7.0...v0.7.1

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 4 years ago

Simmate - Simmate 0.7.0

What's Changed

• :books: add installation guide for vasp by @jacksund in https://github.com/jacksund/simmate/pull/183
• :sparkler: add utilities for loading remote archives by @jacksund in https://github.com/jacksund/simmate/pull/184
• :fish: update to prefect 2.0 by @jacksund in https://github.com/jacksund/simmate/pull/185
• :ringed_planet: add full vasp unittest by @jacksund in https://github.com/jacksund/simmate/pull/186
• :gorilla: refactor evo search alg by @jacksund in https://github.com/jacksund/simmate/pull/188
• :books: update docs and unittests by @jacksund in https://github.com/jacksund/simmate/pull/189
• :warning: add warning for disk space requirement by @jacksund in https://github.com/jacksund/simmate/pull/193
• :seedling: add start-worker to cli by @jacksund in https://github.com/jacksund/simmate/pull/190
• :grapes: prep release by @jacksund in https://github.com/jacksund/simmate/pull/195

Full Changelog: https://github.com/jacksund/simmate/compare/v0.6.0...v0.7.0

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 4 years ago

Simmate - Simmate 0.6.0

What's Changed

• condense parameter serialization by @jacksund in https://github.com/jacksund/simmate/pull/173
• add electronic and badelf workflows by @jacksund in https://github.com/jacksund/simmate/pull/174
• :mage: exclude incomplete calcs by @jacksund in https://github.com/jacksund/simmate/pull/177
• :seenoevil: refactors for evo search alg by @jacksund in https://github.com/jacksund/simmate/pull/179
• 🐛 fix import of blender util by @jacksund in https://github.com/jacksund/simmate/pull/181
• :rainbow: prep release by @jacksund in https://github.com/jacksund/simmate/pull/182

Full Changelog: https://github.com/jacksund/simmate/compare/v0.5.0...v0.6.0

Scientific Software - Peer-reviewed - Python
Published by jacksund almost 4 years ago

Simmate - Simmate 0.5.0

What's Changed

• Add more matproj task presets by @jacksund in https://github.com/jacksund/simmate/pull/158
• continue adding pymatgen sets by @jacksund in https://github.com/jacksund/simmate/pull/161
• allow incar modifiers by @jacksund in https://github.com/jacksund/simmate/pull/164
• Update incar.py by @laurenmm in https://github.com/jacksund/simmate/pull/165
• update CI w. pytest<7.1 and conda action by @jacksund in https://github.com/jacksund/simmate/pull/167
• Fix benchmarks documentation typo by @bocklund in https://github.com/jacksund/simmate/pull/169
• :robot: prep v0.5.0 release by @jacksund in https://github.com/jacksund/simmate/pull/170

New Contributors

• @bocklund made their first contribution in https://github.com/jacksund/simmate/pull/169

Full Changelog: https://github.com/jacksund/simmate/compare/v0.4.0...v0.5.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.4.0

What's Changed

• Enhance file management bt errors and workflow runs by @jacksund in https://github.com/jacksund/simmate/pull/145
• add django-allauth sign in by @jacksund in https://github.com/jacksund/simmate/pull/146
• Rework workflow docs and guides by @jacksund in https://github.com/jacksund/simmate/pull/152
• sort parameter_names by @jacksund in https://github.com/jacksund/simmate/pull/155
• prep release by @jacksund in https://github.com/jacksund/simmate/pull/156

Full Changelog: https://github.com/jacksund/simmate/compare/v0.3.0...v0.4.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.3.0

What's Changed

• Refactor toolkit and update readme by @jacksund in https://github.com/jacksund/simmate/pull/141
• Add bader and elf workflows by @jacksund in https://github.com/jacksund/simmate/pull/142
• Add customized flow and db by @jacksund in https://github.com/jacksund/simmate/pull/143
• prep release by @jacksund in https://github.com/jacksund/simmate/pull/144

Full Changelog: https://github.com/jacksund/simmate/compare/v0.2.0...v0.3.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.2.0

What's Changed

• Refactor run-cluster configs by @jacksund in https://github.com/jacksund/simmate/pull/138
• refactor api viewsets by @jacksund in https://github.com/jacksund/simmate/pull/139
• update file_converters by @jacksund in https://github.com/jacksund/simmate/pull/140

Full Changelog: https://github.com/jacksund/simmate/compare/v0.1.4...v0.2.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.1.4

What's Changed

• continue adding tests by @jacksund in https://github.com/jacksund/simmate/pull/136
• :books: add pdoc for markdown rendering by @jacksund in https://github.com/jacksund/simmate/pull/137

Full Changelog: https://github.com/jacksund/simmate/compare/v0.1.3...v0.1.4

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.1.3

What's Changed

• Refactor startproj by @jacksund in https://github.com/jacksund/simmate/pull/135

Full Changelog: https://github.com/jacksund/simmate/compare/v0.1.2...v0.1.3

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.1.2

What's Changed

• :beetle: fix icharg typo by @jacksund in https://github.com/jacksund/simmate/pull/133
• :smile: prep release 0.1.2 by @jacksund in https://github.com/jacksund/simmate/pull/134

Full Changelog: https://github.com/jacksund/simmate/compare/v0.1.1...v0.1.2

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.1.1

What's Changed

• Misc fixes and updates by @jacksund in https://github.com/jacksund/simmate/pull/130

Full Changelog: https://github.com/jacksund/simmate/compare/v0.1.0...v0.1.1

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.1.0

What's Changed

• Update README.md by @laurenmm in https://github.com/jacksund/simmate/pull/124
• Update README.md by @laurenmm in https://github.com/jacksund/simmate/pull/121
• Update 06Useaclouddatabase.md by @laurenmm in https://github.com/jacksund/simmate/pull/122
• Update README.md by @laurenmm in https://github.com/jacksund/simmate/pull/125
• Update 07Addcomputational_resources.md by @laurenmm in https://github.com/jacksund/simmate/pull/123
• Add tests and refactor utilities by @jacksund in https://github.com/jacksund/simmate/pull/126
• Update UI by @jacksund in https://github.com/jacksund/simmate/pull/127
• Update docs and statics by @jacksund in https://github.com/jacksund/simmate/pull/128

Full Changelog: https://github.com/jacksund/simmate/compare/v0.0.0...v0.1.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago

Simmate - Simmate 0.0.0

What's Changed

• First Pull Request Test by @jacksund in https://github.com/jacksund/simmate/pull/1
• remove legacy code from "Diffusion Project" by @jacksund in https://github.com/jacksund/simmate/pull/2
• 🍉 add local calcs, cli, error handlers, and more by @jacksund in https://github.com/jacksund/simmate/pull/3
• :icecream: Adding DeePMD trial and updating S3Task, UI, and MITRelaxations by @jacksund in https://github.com/jacksund/simmate/pull/4
• Begin outlining some tutorials and add some UI fiddling by @jacksund in https://github.com/jacksund/simmate/pull/5
• Adding start-project cli by @jacksund in https://github.com/jacksund/simmate/pull/6
• October and November 2021 by @jacksund in https://github.com/jacksund/simmate/pull/7
• Add evolutionary search alpha by @jacksund in https://github.com/jacksund/simmate/pull/8
• Bump pandas from 1.3.4 to 1.3.5 by @dependabot in https://github.com/jacksund/simmate/pull/15
• Bump django-pandas from 0.6.1 to 0.6.6 by @dependabot in https://github.com/jacksund/simmate/pull/16
• Bump dask from 2021.11.2 to 2021.12.0 by @dependabot in https://github.com/jacksund/simmate/pull/17
• Bump django from 3.2.9 to 3.2.10 by @dependabot in https://github.com/jacksund/simmate/pull/14
• Bump black from 21.11b1 to 21.12b0 by @dependabot in https://github.com/jacksund/simmate/pull/13
• Bump pymatgen from 2022.0.16 to 2022.0.17 by @dependabot in https://github.com/jacksund/simmate/pull/12
• Bump djangorestframework from 3.12.4 to 3.13.0 by @dependabot in https://github.com/jacksund/simmate/pull/10
• Bump djangorestframework from 3.13.0 to 3.13.1 by @dependabot in https://github.com/jacksund/simmate/pull/18
• add experimental workflow generator by @jacksund in https://github.com/jacksund/simmate/pull/19
• Bump prefect from 0.15.10 to 0.15.11 by @dependabot in https://github.com/jacksund/simmate/pull/20
• Update 02_ Runaworkflow.md by @scott-materials in https://github.com/jacksund/simmate/pull/23
• Tutorial 3 update by @scott-materials in https://github.com/jacksund/simmate/pull/25
• Update 01_Installation.md by @scott-materials in https://github.com/jacksund/simmate/pull/26
• Update 02_ Runaworkflow.md by @scott-materials in https://github.com/jacksund/simmate/pull/27
• Update tutorials, add daily workflow, attempt SSH kernel by @jacksund in https://github.com/jacksund/simmate/pull/28
• Update docs and deps by @jacksund in https://github.com/jacksund/simmate/pull/29
• Update tutorials by @jacksund in https://github.com/jacksund/simmate/pull/30
• Create config folder and add no-dj tests by @jacksund in https://github.com/jacksund/simmate/pull/31
• Correct nodjangosetup test by @jacksund in https://github.com/jacksund/simmate/pull/32
• Update 07Addcomputational_resources.md by @laurenmm in https://github.com/jacksund/simmate/pull/34
• Update 02_ Runaworkflow.md by @laurenmm in https://github.com/jacksund/simmate/pull/36
• Updating tutorials with workshop feedback by @jacksund in https://github.com/jacksund/simmate/pull/37
• Add doc htmls from pdoc by @jacksund in https://github.com/jacksund/simmate/pull/44
• Bump django from 3.2.10 to 4.0.1 by @dependabot in https://github.com/jacksund/simmate/pull/24
• make database config based on conda env by @jacksund in https://github.com/jacksund/simmate/pull/47
• Randomly create unit cell from randomly selected Wyckoff sites. by @sionab in https://github.com/jacksund/simmate/pull/48
• Add matproj energy, relax, and bs flows. Add summary yaml. by @jacksund in https://github.com/jacksund/simmate/pull/49
• Clean workflows and database imports by @jacksund in https://github.com/jacksund/simmate/pull/51
• :snake: update docs from rst to md by @jacksund in https://github.com/jacksund/simmate/pull/52
• Add workflows by @jacksund in https://github.com/jacksund/simmate/pull/53
• Prep release for v0.0.0.dev14 by @jacksund in https://github.com/jacksund/simmate/pull/55
• Update WarWulf.md by @laurenmm in https://github.com/jacksund/simmate/pull/56
• Create Longleaf by @laurenmm in https://github.com/jacksund/simmate/pull/57
• Create Dogwood by @laurenmm in https://github.com/jacksund/simmate/pull/58
• Fix typo in guide by @laurenmm in https://github.com/jacksund/simmate/pull/60
• :rocket: add contrib guide by @jacksund in https://github.com/jacksund/simmate/pull/59
• Update database module with third parties by @jacksund in https://github.com/jacksund/simmate/pull/61
• Refactor "all" and workflow imports for usability by @jacksund in https://github.com/jacksund/simmate/pull/62
• Update workflow docs and print out by @jacksund in https://github.com/jacksund/simmate/pull/63
• add more database docs by @jacksund in https://github.com/jacksund/simmate/pull/64
• Update database contrib guides by @jacksund in https://github.com/jacksund/simmate/pull/65
• Toolkit.basedatatypes refactor by @jacksund in https://github.com/jacksund/simmate/pull/67
• Update database.third_parties by @jacksund in https://github.com/jacksund/simmate/pull/68
• Add new tests, docs, and workflows by @jacksund in https://github.com/jacksund/simmate/pull/70
• Refactor NEB by @jacksund in https://github.com/jacksund/simmate/pull/83
• Prep release v0.0.0.dev15 by @jacksund in https://github.com/jacksund/simmate/pull/84
• Add tests by @jacksund in https://github.com/jacksund/simmate/pull/89
• :pencil: add mock tests by @jacksund in https://github.com/jacksund/simmate/pull/91
• Update neb and make tests thread-safe by @jacksund in https://github.com/jacksund/simmate/pull/92
• :dragon: bump to python 3.10 by @jacksund in https://github.com/jacksund/simmate/pull/87
• Update MD, BS, DOS flows by @jacksund in https://github.com/jacksund/simmate/pull/94
• Update database and docs by @jacksund in https://github.com/jacksund/simmate/pull/95
• :butterfly: add oqmd by @jacksund in https://github.com/jacksund/simmate/pull/96
• Update NEB, archives, and minor bug fixes by @jacksund in https://github.com/jacksund/simmate/pull/99
• Update archiving utilities by @jacksund in https://github.com/jacksund/simmate/pull/104
• Update website by @jacksund in https://github.com/jacksund/simmate/pull/105
• Prep release v0.0.0.dev17 by @jacksund in https://github.com/jacksund/simmate/pull/107
• Update UI by @jacksund in https://github.com/jacksund/simmate/pull/115
• Refactor db by @jacksund in https://github.com/jacksund/simmate/pull/116
• Update web by @jacksund in https://github.com/jacksund/simmate/pull/118
• Prep release by @jacksund in https://github.com/jacksund/simmate/pull/119
• Update docs by @jacksund in https://github.com/jacksund/simmate/pull/120

New Contributors

• @dependabot made their first contribution in https://github.com/jacksund/simmate/pull/15
• @scott-materials made their first contribution in https://github.com/jacksund/simmate/pull/23
• @sionab made their first contribution in https://github.com/jacksund/simmate/pull/48

Full Changelog: https://github.com/jacksund/simmate/commits/v0.0.0

Scientific Software - Peer-reviewed - Python
Published by jacksund about 4 years ago