CHANGELOG.md

Changelog

Unreleased

Full Changelog

Fixed bugs:

• Release workflow changes no working #532

2023.8.30 (2023-08-30)

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Implemented enhancements:

• Update minimum Python requirement #511
• Use SINTEF/ci-cd callable workflows #528 (CasperWA)

Fixed bugs:

• Explicitly add locations of requirements files #517 (CasperWA)

Closed issues:

• Update optimade dependency to support Python 3.11 #506
• Re-update BIG-MAP acknowledgement #464
• Add BIG-MAP acknowledgement #462

Merged pull requests:

• Fix release workflow #533 (CasperWA)
• [Auto-generated] Update dependencies #530 (CasperWA)
• Update dependencies #527 (CasperWA)
• Seems there is no need for explicitly looking here #526 (CasperWA)
• Update dependencies #516 (CasperWA)
• Update min Python version to 3.9 #512 (CasperWA)
• Update dependencies #507 (CasperWA)
• Update dependencies #502 (CasperWA)
• Update dependencies #500 (CasperWA)
• Update dependencies #498 (CasperWA)
• Update dependencies #494 (CasperWA)
• Update dependencies #491 (CasperWA)
• Update dependencies #489 (CasperWA)
• Update dependencies #487 (CasperWA)
• Update dependencies #486 (CasperWA)
• Update dependencies #484 (CasperWA)
• Update dependencies #482 (CasperWA)
• Update dependencies #481 (CasperWA)
• Update dependencies #479 (CasperWA)
• Update dependencies #477 (CasperWA)
• Update dependencies #475 (CasperWA)
• Update dependencies #473 (CasperWA)
• Update dependencies #472 (CasperWA)
• Flake8 pre-commit fail fixed #471 (unkcpz)
• Update dependencies #470 (CasperWA)
• Update dependencies #467 (CasperWA)
• Re-update BIG-MAP acknowledgement #465 (CasperWA)
• Add BIG-MAP acknowledgement #463 (CasperWA)
• Update dependencies #461 (CasperWA)
• Update dependencies #460 (CasperWA)

2022.9.19 (2022-09-19)

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Merged pull requests:

• Don't use v1.2.1 from ipywidgets-extended #458 (CasperWA)
• Populate raw filter string from basic filter #457 (eimrek)
• Update dependencies #455 (CasperWA)
• Update dependencies #452 (CasperWA)
• Update dependencies #450 (CasperWA)
• Move default database providers defaults setup parameters to one file #449 (unkcpz)
• Logger clean and handler explicitly import #447 (unkcpz)
• SortSelector widget use nsites as default field to sort #445 (unkcpz)
• Update dependencies #444 (CasperWA)

2022.6.23 (2022-06-23)

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Fixed bugs:

• Avoid using v1.2.0 for ipywidgets-extended #442 (CasperWA)

Merged pull requests:

• Update dependencies #443 (CasperWA)

2022.6.9 (2022-06-09)

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Merged pull requests:

• pinning ipywidget-extended version to 1.1.1 #438 (unkcpz)

2022.6.8 (2022-06-08)

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Merged pull requests:

• Update dependencies #435 (CasperWA)
• Use ase format for viewer and default download format #432 (unkcpz)
• Tackle issue that some db not return species #431 (unkcpz)
• Update dependencies #430 (CasperWA)
• Update dependencies #427 (CasperWA)
• Update dependencies #425 (CasperWA)
• Update dependencies #423 (CasperWA)

2022.4.20 (2022-04-20)

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Merged pull requests:

• Update dependencies #418 (CasperWA)

2022.3.30 (2022-03-30)

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Merged pull requests:

• Update dependencies #414 (CasperWA)
• Update dependencies #408 (CasperWA)
• Update dependencies #405 (CasperWA)
• Update dependencies #402 (CasperWA)
• Update dependencies #400 (CasperWA)
• Update dependencies #396 (CasperWA)
• Update dependencies #393 (CasperWA)
• Update dependencies #390 (CasperWA)
• Update dependencies #388 (CasperWA)
• Update dependencies #385 (CasperWA)
• Update dependencies #382 (CasperWA)
• Update dependencies #380 (CasperWA)

2021.12.2 (2021-12-02)

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Fixed bugs:

• Never choose a "group" value in dropdowns #357

Merged pull requests:

• Update dependencies #378 (CasperWA)
• Update dependencies #375 (CasperWA)
• Update dependencies #373 (CasperWA)
• Update dependencies #372 (CasperWA)
• Update dependencies #370 (CasperWA)
• Update dependencies #367 (CasperWA)

2021.10.21 (2021-10-21)

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Fixed bugs:

• Auto-merge dependabot PRs not working #365

Closed issues:

• Update CI/CD to be more automatic #362

Merged pull requests:

• Checkout repository first in auto-merge CI #366 (CasperWA)
• Update CI/CD workflows #363 (CasperWA)
• Use setup.cfg for aiidalab metadata declaration. #360 (csadorf)
• Update dependencies #359 (CasperWA)
• Update dropdowns on value changes (not index) #358 (CasperWA)

2021.9.28 (2021-09-28)

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Implemented enhancements:

• The "Select provider choice" should be more visible #351

Merged pull requests:

• Update dependencies #354 (CasperWA)

2021.9.17 (2021-09-17)

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Merged pull requests:

• Update dependencies & GH Actions #350 (CasperWA)

2021.9.10 (2021-09-10)

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Implemented enhancements:

• Update supported providers #343 (CasperWA)

Merged pull requests:

• Update dependencies #346 (CasperWA)

2021.9.8 (2021-09-08)

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Fixed bugs:

• The periodic table is truncated #336

Merged pull requests:

• Use a more vertical layout by default #342 (CasperWA)

2021.9.7 (2021-09-06)

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Merged pull requests:

• Update dependencies & GH Actions #341 (CasperWA)

2021.8.24 (2021-08-24)

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Fixed bugs:

• [BUG] Unable to select the Materials Cloud database provider #334

Merged pull requests:

• Fix filtering /links & update to OPTIMADE v1.1.0 #335 (CasperWA)
• Update pylint requirement from ~=2.9 to ~=2.10 #333 (dependabot[bot])
• Update dependencies #332 (CasperWA)

2021.8.6 (2021-08-06)

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Merged pull requests:

• Bump CasperWA/push-protected from 2.3.0 to 2.4.0 #329 (dependabot[bot])
• Bump codecov/codecov-action from 2.0.1 to 2.0.2 #328 (dependabot[bot])
• Integrate AiiDAlab app into repository. #327 (csadorf)
• Update dependencies and GH Actions #326 (CasperWA)
• Update dependencies #321 (CasperWA)
• Update dependencies #315 (CasperWA)
• Update dependencies #310 (CasperWA)
• Update dependencies #306 (CasperWA)
• Update GH actions #303 (CasperWA)

2021.5.7 (2021-05-07)

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Merged pull requests:

• Disable MPDS provider #296 (CasperWA)
• Update voila requirement from ~=0.2.9 to ~=0.2.10 #295 (dependabot[bot])
• Update dependencies #294 (CasperWA)
• Update voila requirement from ~=0.2.7 to ~=0.2.9 #290 (dependabot[bot])
• Bump actions/cache from v2.1.4 to v2.1.5 #289 (dependabot[bot])
• Update dependencies #288 (CasperWA)

2021.3.29 (2021-03-29)

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Implemented enhancements:

• Allow provider's databases to be grouped in dropdown #280
• Drop Python 3.6 support - add Python 3.9 #284 (CasperWA)

Fixed bugs:

• Development mode not properly handling databases dropdown #281

Merged pull requests:

• Update to latest DropdownExtended widget - use grouping #285 (CasperWA)
• Update optimade requirement from ~=0.13.3 to ~=0.14.0 #283 (dependabot[bot])
• Fix handling of OPTIMADE_CLIENT_DEVELOPMENT_MODE env var #282 (CasperWA)

2021.3.16 (2021-03-15)

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Implemented enhancements:

• Suggestions from @ltalirz #276

Merged pull requests:

• Update flake8 in pre-commit #279 (CasperWA)
• Use less clicks - out of sight; out of mind #277 (CasperWA)

2021.3.8 (2021-03-08)

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Fixed bugs:

• Counting databases fails for special aggregation types #269
• Fix tests #268
• Properly avoid pagination for child databases #274 (CasperWA)

Merged pull requests:

• Update dependencies #273 (CasperWA)
• Some fixes #270 (CasperWA)
• Update optimade requirement from ~=0.13.0 to ~=0.13.1 #267 (dependabot[bot])

2021.2.23.1 (2021-02-23)

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Fixed bugs:

• Wrap id filter value in quotes #266 (CasperWA)

2021.2.23 (2021-02-23)

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Fixed bugs:

• Update dependencies + fix species.mass #265 (CasperWA)

Merged pull requests:

• Update dependencies #259 (CasperWA)
• Update pre-commit requirement from ~=2.9 to ~=2.10 #256 (dependabot[bot])

2021.1.25 (2021-01-25)

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Implemented enhancements:

• Update title of query section #249

Fixed bugs:

• Missing provider list in embedded mode #235

Closed issues:

• Switch up page chooser and results dropdown #234

Merged pull requests:

• Set subpart order via Enum for OptimadeQueryFilterWidget #254 (CasperWA)
• More explanatory and specific Query section title #253 (CasperWA)
• Update dependencies #252 (CasperWA)
• Temporarily disable OMDB and OQMD #248 (CasperWA)
• Update dependencies #247 (CasperWA)
• Update optimade requirement from ~=0.12.5 to ~=0.12.6 #242 (dependabot[bot])
• Update dependencies #241 (CasperWA)
• Update pytest requirement from ~=6.1 to ~=6.2 #237 (dependabot[bot])
• Update optimade requirement from ~=0.12.4 to ~=0.12.5 #236 (dependabot[bot])
• Update dependencies #232 (CasperWA)

2020.11.22 (2020-11-22)

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Fixed bugs:

• Quotation-free inputs to provider ID not supported #182

Closed issues:

• Filtering for elements #227

Merged pull requests:

• Implement "asymmetric" filtering of elements when in-/excluding #229 (CasperWA)
• Fix provider ID filter input #228 (CasperWA)

2020.11.20 (2020-11-20)

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Fixed bugs:

• Fix sort order width #226 (CasperWA)

2020.11.19 (2020-11-19)

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Implemented enhancements:

• Results do not appear to be meaningfully ordered - Add sorting option #207

Fixed bugs:

• set-env deprecated for GH Actions #221
• Temporarily remove errorneous providers #219
• [BUG] - Searching for specific structure in MaterialsProject DB triggers ValidationError #215

Merged pull requests:

• Update FAQ | Update link to MaterialsCloud tool #225 (CasperWA)
• Add sorting #224 (CasperWA)
• Use DropdownExtended widget for download format | Default to ALL for elements filtering #223 (CasperWA)
• Don't use the deprecated set-env in GH Actions #222 (CasperWA)
• Update available list of providers #220 (CasperWA)
• Update requests requirement from ~=2.24 to ~=2.25 #218 (dependabot[bot])
• Update optimade requirement from ~=0.12.2 to ~=0.12.3 #216 (dependabot[bot])
• Use new check-sdist-action for build-package CI #214 (CasperWA)
• Move requirements files to folder #213 (CasperWA)

2020.11.5 (2020-11-05)

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Implemented enhancements:

• Do not show the periodic table by default #201

Closed issues:

• Use Heroku Review Apps (or similar) #211
• The binder link appears to be broken #204

Merged pull requests:

• Add Heroku-relevant files #212 (CasperWA)
• Remove postBuild and update to Python3.8 (binder) #210 (CasperWA)
• Remove appmode from binder postBuild #205 (CasperWA)
• Make Periodic Table widget toggleable #203 (CasperWA)
• Update dependencies #202 (CasperWA)

2020.10.29 (2020-10-29)

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Merged pull requests:

• Use master for push action (not python action) #198 (CasperWA)
• Temporarily use the master branch of push action #197 (CasperWA)
• Make update_version.sh executable #196 (CasperWA)
• Reactivate publishing to PyPI #195 (CasperWA)
• Bump CasperWA/push-protected from v1 to v2 #194 (dependabot[bot])

2020.10.28.2 (2020-10-28)

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Merged pull requests:

• Add notebook to package #192 (CasperWA)

2020.10.28.1 (2020-10-28)

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Merged pull requests:

• Move jupyter_config.json into package #191 (CasperWA)

2020.10.28 (2020-10-28)

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Fixed bugs:

• Fresh install from pip does not work #190

Merged pull requests:

• Ensure jupyter_config.json is in sdist #189 (CasperWA)

2020.10.26 (2020-10-26)

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Merged pull requests:

• Add ability to change grid widths of provider sub-widgets #188 (CasperWA)
• Update voila requirement from ~=0.2.3 to ~=0.2.4 #187 (dependabot[bot])

2020.10.14 (2020-10-14)

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Closed issues:

• Make voila and jupyterlab optional dependencies. #183

Merged pull requests:

• Update pre-commit with flake8 #186 (CasperWA)
• Add codecov (code coverage) and don't run CI for all pushes #185 (CasperWA)
• Clean up dependencies #184 (CasperWA)

2020.10.2 (2020-10-02)

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Implemented enhancements:

• Possibly implement OptimadeQueryWidget from aiidalab/aiidalab-optimade #158
• Specify difference between number of elements and elements in implementation #52

Fixed bugs:

• Pageing offset issue #26

Closed issues:

• Remove click, use built-in argparse #176

Merged pull requests:

• Update MANIFEST.in with move of *.json #180 (CasperWA)
• Use argparse instead of click for CLI #179 (CasperWA)
• Don't query default nsites and nelements values #178 (CasperWA)
• Fix page link handling #177 (CasperWA)

2020.10.1 (2020-10-01)

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Fixed bugs:

• Download button doesn't activate #173
• Not passing correct integers for pagination #172

Merged pull requests:

• Properly implement button_style parameter in button's HTML #175 (CasperWA)
• Make urlencode properly parse query #174 (CasperWA)

2020.9.29 (2020-09-28)

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Implemented enhancements:

• Improve Exception and Warning handling when using APP mode version #53

Merged pull requests:

• Add button_style arguments to widgets #171 (CasperWA)
• Minor fixes #170 (CasperWA)
• Update pytest requirement from ~=6.0 to ~=6.1 #169 (dependabot[bot])
• Simple caching #161 (CasperWA)

2020.9.27 (2020-09-27)

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Merged pull requests:

• Add direction parameter to summary widget #168 (CasperWA)

2020.9.26.post1 (2020-09-26)

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Merged pull requests:

• Remove pkginfo dependency, hardcode package info #167 (CasperWA)

2020.9.26 (2020-09-26)

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Implemented enhancements:

• Update dimension_types filter input #103
• Add periodic table widget for inputs of "Elements" #48

Closed issues:

• Numpy dependency is incompatible with aiida-core[atomic_tools] #156

Merged pull requests:

• Remove mention of version.py in publish workflow #166 (CasperWA)
• Update dependencies #165 (CasperWA)
• Use pkginfo package #162 (CasperWA)
• Update voila requirement from ~=0.1.23 to ~=0.2.2 #159 (dependabot[bot])
• Use periodic table widget #143 (CasperWA)
• New MultiCheckboxes widget for nperiodic_dimensions #142 (CasperWA)

2020.9.16.dev2 (2020-09-16)

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Merged pull requests:

• Utilize package_data in setup() #155 (CasperWA)

2020.9.16.dev1 (2020-09-16)

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Fixed bugs:

• Provide image used in HeaderDescription #153

Closed issues:

• Transfer and split up this repository #50

Merged pull requests:

• Add logo to package #154 (CasperWA)

2020.9.16.dev0 (2020-09-15)

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Fixed bugs:

• [BUG] - C binding for numpy not working #91

Merged pull requests:

• Update scipy install #152 (CasperWA)

2020.9.15.dev2 (2020-09-15)

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Merged pull requests:

• Make sure to use version if supplied #151 (CasperWA)

2020.9.15.dev1 (2020-09-15)

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Merged pull requests:

• Publish through GitHub release #150 (CasperWA)
• Add git status to workflow for info #149 (CasperWA)

2020.9.15.dev0 (2020-09-15)

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Implemented enhancements:

• Maintain log file in standard location instead of the current working directory #127
• PyPI package #147 (CasperWA)

Closed issues:

• [v3] Update README #36
• Use CalVer #14

Merged pull requests:

• Update versioned tags to not be preceded by "v" #148 (CasperWA)
• Use CalVer instead of SemVer #146 (CasperWA)
• Create log file in standard location instead of working directory #145 (CasperWA)
• Move repository #144 (CasperWA)
• Update optimade requirement from ~=0.11.0 to ~=0.12.0 #140 (dependabot[bot])
• Update dependencies #136 (CasperWA)
• Use appdirs to determine cache directory. #129 (CasperWA)

v3.3.2+aiidalab (2020-09-07)

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v3+aiidalab (2020-09-07)

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Implemented enhancements:

• Move temporary files to standard temp directory #128

Fixed bugs:

• PermissionError: '/cached_providers.json' #124

v3.3.1+mcloud (2020-08-31)

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v3+mcloud (2020-08-31)

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v3.3.1+aiidalab (2020-08-31)

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v3.3.1 (2020-08-31)

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v3 (2020-08-31)

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Implemented enhancements:

• Add fallbacks if providers.optimade.org is not available #107

Merged pull requests:

• Update to version 3 #123 (CasperWA)
• Update to v3.3.1 #122 (CasperWA)
• Update black requirement from ~=19.10b0 to ~=20.8b1 #120 (dependabot[bot])
• Update binder requirements.txt #118 (CasperWA)
• Bump actions/setup-python from v1 to v2.1.2 #117 (dependabot[bot])
• Update dependencies #116 (CasperWA)
• Fallbacks for providers #108 (CasperWA)

v3.3.0 (2020-07-17)

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Implemented enhancements:

• [CHANGE] [mcloud] - Change notebook filename #92
• Update to v1.0.0 of the OPTIMADE API specification #87 (CasperWA)

Fixed bugs:

• [BUG] - Missing updates on first chosen database #64

Merged pull requests:

• Update to v3.3.0 #102 (CasperWA)
• Update optimade to v0.10.0 #101 (CasperWA)
• Fix elements filter regex #98 (CasperWA)
• Change notebook name #97 (CasperWA)
• Update dependencies #96 (CasperWA)
• Update optimade #86 (CasperWA)

v3.2.0 (2020-06-18)

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Implemented enhancements:

• Update to new Links resource objects #67

Merged pull requests:

• Up to v3.2.0 #76 (CasperWA)
• Create Dependabot config file #75 (dependabot-preview[bot])
• Handle updated links resources #74 (CasperWA)

v3.1.3 (2020-06-08)

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Merged pull requests:

• Update to v3.1.3 #66 (CasperWA)
• Remove "factoring out results" commit #65 (CasperWA)

v3.1.2 (2020-06-03)

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Implemented enhancements:

• Only show dropdown and page chooser for implementations if necessary #38

Fixed bugs:

• [BUG] - IntRangeSlider fails to update #61

Merged pull requests:

• Up to v3.1.2 #63 (CasperWA)
• Properly update and reset widgets #62 (CasperWA)

v3.1.1 (2020-05-29)

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Implemented enhancements:

• Use Materials Cloud Voilà template #51
• Cache list of child DBs/implementations from provider #46
• Make filter ranges into actual ipywidget ranges #34
• Collection of fixes/updates #59 (CasperWA)

Fixed bugs:

• Properly retrieve implementations/child DBs #54

Merged pull requests:

• Update to v3.1.1 #58 (CasperWA)
• Auto-choose single-db providers #56 (CasperWA)
• Cache and properly handle child DBs/implementations #55 (CasperWA)

v3.1.0 (2020-05-19)

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Implemented enhancements:

• New export formats #30
• [For pure_jupyter_version] Logging file scheme #28
• Upgrade logging #27

Fixed bugs:

• Inaccessible providers/implementations not removed as intended #44
• Properly catch connection loss or timeouts #41
• Voilà timeout time per cell #40
• Do not try to url encode the URL by hand #32

Closed issues:

• Use EntryResource converter from optimade-python-tools #15

Merged pull requests:

• Up to v3.1.0 #47 (CasperWA)
• Introduce filter ranges (for nsites and nelements) #45 (CasperWA)
• Set Voilà configuration (for binder) #43 (CasperWA)
• Catch requests connection errors and timeouts #42 (CasperWA)
• Utilize ASE and pymatgen for structure format conversion #37 (CasperWA)

v3.0.0 (2020-05-12)

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Closed issues:

• providers not up to date? #33
• Issue with CIF export #31
• add optimade to setup.py? #24
• Versioned base URLs #13

Merged pull requests:

• Direct badges to v3 tag #35 (CasperWA)
• Adding voila dependencies and installation in Binder #29 (giovannipizzi)
• Pure jupyter version #25 (CasperWA)

v2.0-a2 (2020-02-27)

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Merged pull requests:

• Up to v2.0-a2 #23 (CasperWA)
• Up to v2.0-a2 #22 (CasperWA)

v2.0-a1 (2020-02-27)

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Merged pull requests:

• Update to v2.0-a1 #21 (CasperWA)
• Update to v2.0-a1 #20 (CasperWA)
• Use versioned base URLs for implementations #19 (CasperWA)
• Add debug and local provider #16 (CasperWA)
• Add new notebook for a general app #11 (CasperWA)
• Add page handling #10 (CasperWA)
• Update develop #9 (CasperWA)
• Add filter input parser #8 (CasperWA)
• Use widget method to update structures #7 (CasperWA)
• Implement filter input fields #6 (CasperWA)
• Handle response errors #5 (CasperWA)
• Reorder package #4 (CasperWA)
• AiiDA v1, OPTiMaDe v0.10 #1 (CasperWA)

* This Changelog was automatically generated by github_changelog_generator