v0.9.4

What's Changed

• fixup REF for JOSS by @sgbaird in #201

Full Changelog: v0.9.3...v0.9.4

v0.9.3

Fixup references for JOSS manuscript. openjournals/joss-reviews#4528 (comment)

Full Changelog: v0.9.2...v0.9.3

v0.9.2

What's Changed

• avoid repeat calculations of distance_matrix by @sgbaird in #199

Other Changes

• update authors, including adding Faris Khan by @sgbaird in #194
• grant acknowledgements for Hasan and Colton by @sgbaird in #195
• docs: update affiliation and acknowledgements by @kjappelbaum in #196
• chore: test example by @kjappelbaum in #188
• add T.D.S. in acknowledgment statements by @sgbaird in #197

Full Changelog: v0.9.1...v0.9.2

v0.9.1

What's Changed

• cnn-classification notebook (Created using Colaboratory) by @sgbaird in #175
• add regression notebook and change classification Colab badge to markdown for compatibility with nbsphinx by @sgbaird in #178
• fix: catch partial occupancy by @kjappelbaum in #182
• fix: spacegroup fallback and installation docs by @kjappelbaum in #186
• feat: add max_sites to CLI by @kjappelbaum in #181

Other Changes

• fixup joss badge, remove leftover \autoref command by @sgbaird in #172
• split large block of README text into subsections by @sgbaird in #171
• convert colab badges from html to markdown for nbsphinx compatibility by @sgbaird in #173
• Revert "cnn-classification notebook (Created using Colaboratory)" by @sgbaird in #176
• Created using Colaboratory by @sgbaird in #177
• paper: update software paper by @kjappelbaum in #183
• JOSS paper review - Docs by @kjappelbaum in #187
• add Berend as co-author by @sgbaird in #191
• Revert imports until conda-forge is bumped by @sgbaird in #189
• response to rkurchin's editorial review by @sgbaird in #192

Full Changelog: v0.8.0...v0.9.1

v0.8.0

What's Changed

• allow for masking out redundant info from representation by @sgbaird in #138
• feat: encode and decode using element_coder by @kjappelbaum in #117
• public api / top-level imports since not using namespace packages by @sgbaird in #143 (note still need to use original import statements until element-coder conda-forge dependency is resolved)
• feat: implement click CLI by @kjappelbaum in #154

Other Changes

• png2xtal: if not isinstance(images, list) raise ValueError by @sgbaird in #137
• max_sites error msg: note about encode/decode_cell_type kwargs by @sgbaird in #139
• test_max_sites by @sgbaird in #140
• replace volume with num_sites and use num_sites as a mask by @sgbaird in #141
• Response to PeterKraus software paper review comments by @sgbaird in #147
• Add Kevin Jablonka and Colton Seegmiller as co-authors by @sgbaird in #148
• mention XtalConverter as top-level API, and other links to API by @sgbaird in #150
• jupyter notebooks and python scripts surfaced in docs via nbsphinx by @sgbaird in #151
• move toctree to examples.md and use nbsphinx recommended format by @sgbaird in #152
• docs: paper edits by @kjappelbaum in #153
• fixup toctree syntax by @sgbaird in #155
• nbsphinx_link and scripts in examples tab by @sgbaird in #156
• Update 2.1-xtal2png-cnn-classification.ipynb by @sgbaird in #158
• add ipykernel as docs req by @sgbaird in #157
• fixup files and content for nbsphinx_link by @sgbaird in #159
• add title to imagen-pytorch nb by @sgbaird in #160
• touching up presentation of notebooks within docs by @sgbaird in #161
• fix typo (as --> and) and syntax error in 2 references for smiles/selfies by @sgbaird in #163
• split xtal2png_test into multiple modules and test loading saved images by @sgbaird in #164
• Create parameters-notes.txt by @sgbaird in #166
• remove leftover sys.stdout restoration by @sgbaird in #165
• rm code graveyard in core.py by @sgbaird in #169
• maxdepth should be 2 for the examples toctree by @sgbaird in #170

Full Changelog: v0.7.0...v0.8.0

v0.7.0

What's Changed

• convert encode/decode_as_primitive kwargs to encode/decode_cell_type kwargs by @sgbaird in #131

Full Changelog: v0.6.3...v0.7.0

v0.6.3

What's Changed

• encode/decode as primitive True by default (temporary fix) by @sgbaird in #130
• update imagen-pytorch example by @sgbaird in #123

Other Changes

• Update CONTRIBUTING.md by @sgbaird in #121
• remove todo's from CONTRIBUTING.md by @sgbaird in #124
• add badges and other image-to-image models to index.md by @sgbaird in #125
• fixup badges in index.md by @sgbaird in #126
• materials project feature ranges based on conventional unit cells by @hasan-sayeed in #114
• replace erroneous "made with pymatviz" with ase in paper.md by @sgbaird in #127

Full Changelog: v0.6.2...v0.6.3

v0.6.2

What's Changed

Other Changes

• try except for m3gnet import if relax_on_decode by @sgbaird in #110
• refactor to use rgb_scaling=False in imagen-pytorch example by @sgbaird in #107
• support RGB (3-channel) averaging in addition to grayscale images by @sgbaird in #111
• add num_sites and a note about displaying plotly figures by @sgbaird in #115
• flat is better than nested (fit refactor) by @sgbaird in #113
• commented "shuffle" code (might test later) and add channels variable to example scripts by @sgbaird in #112
• make m3gnet an optional dep and relax_on_decode False by default by @sgbaird in #118
• tqdm_if_verbose wrapper fn by @sgbaird in #120

Full Changelog: v0.5.1...v0.6.2

v0.5.1

What's Changed

Other Changes

• structures <---> arrays functions get rgb_output kwarg, default True by @sgbaird in #104
• imagen-pytorch example by @sgbaird in #106
• Add tests for rgb_scaling=False by @sgbaird in #105

Full Changelog: v0.5.0...v0.5.1

v0.5.0

What's Changed

• ❗Implement m3gnet's DFT surrogate structure relaxation during decoding and use by default by @sgbaird in #100.
  • (Much thanks to @shyuep for support on this)
• fit method for feature ranges by @sgbaird in #91 as suggested by @kjappelbaum
• encode vs. decode symprec, angle_tolerance, and primitive options by @sgbaird in #97
• Use pymatgen StructureMatcher as initial check and preprocesser before detailed matching by @sgbaird in #85
• Use get_refined_structure with symprec and angle_tolerance during decoding by @sgbaird in #86
• denoising diffusion notebook and script by @sgbaird and @hasan-sayeed in #70

Other Changes

• Paper by @sgbaird in #67
• remove code graveyards by @sgbaird in #68
• minor joss paper fixes by @sgbaird in #69
• update paper affiliations by @sgbaird in #72
• Update run_grayskull.py with section order sorting by @sgbaird in #71
• replace strange characters with normal characters in chemical formula by @sgbaird in #74
• denoising diffusion probabilistic model script by @sgbaird in #73
• Create 2.2-xgboost-matbench-benchmark.ipynb by @sgbaird and @cseeg in #78
• running ddpm from pretrained model and sampling by @sgbaird in #77
• plot of the equimolar elemental contributions using pymatviz by @sgbaird in #87
• fixup :func: reference by @sgbaird in #88
• Update 2.0-materials-project-feature-ranges.ipynb with output cells by @sgbaird in #90
• add attributions section by @sgbaird in #92
• links to google imagen by @sgbaird in #93
• fill distance_matrix diagonals with zeros in arrays_to_structures by @sgbaird in #95
• modify structures directly instead of appending to a new list by @sgbaird in #99
• update README and ipynb with m3gnet usage (/fixup syntax) by @sgbaird in #101

Full Changelog: v0.4.0...v0.5.0