reciprocalspaceship 1.0.3

What's Changed

• Add support for range indexed data in DataSet.write_mtz() and DataSet.to_gemmi() by @JBGreisman in #265
• Update rs.DataSet.reset_index() call signature to matches pandas >v1.5 by @JBGreisman in #266
• Add description of columns returned by rs.read_crystfel() by @JBGreisman in #268
• Update dependency gemmi to >=0.5.5, <=0.6.7 by @renovate in #269
• adds script to import cctbx data to rs by @dermen in #264
• Update dependency pandas to >=2.2.2, <=2.2.3 by @renovate in #270
• add python 3.12 support by @kmdalton in #273
• Fix is_isomorphous by @kmdalton in #279

New Contributors

• @dermen made their first contribution in #264

Full Changelog: v1.0.2...v1.0.3

reciprocalspaceship 1.0.2

What's Changed

• Update dependency gemmi to >=0.5.5, <=0.6.3 by @renovate in #224
• Update actions/setup-python action to v5 by @renovate in #233
• Update dependency gemmi to >=0.5.5, <=0.6.4 by @renovate in #236
• Update dependency pandas to >=2.0.0, <=2.1.4 by @renovate in #221
• Support clipping Sigma to avoid negative values in French-Wilson method by @DHekstra in #237
• Update codecov/codecov-action action to v4 by @renovate in #243
• Update dependency gemmi to >=0.5.5, <=0.6.5 by @renovate in #244
• Use einsum in weighted_pearsonr by @kmdalton in #246
• support **kwargs in gemmification decoratored fn by @kmdalton in #247
• Update dependency pandas to support pandas v2.2.2 by @renovate in #241
• Update dependency gemmi to >=0.5.5, <=0.6.6 by @renovate in #253
• enable numpy 2.0 support by @kmdalton in #258
• Is numeric na by @kmdalton in #259
• add manual trigger for build by @kmdalton in #257
• Restore Numpy v1 Support by @kmdalton in #261
• Parallel Stream File Parsing with ray.io by @kmdalton in #260
• Bump version to 1.0.2 to prepare for release by @JBGreisman in #263

New Contributors

• @DHekstra made their first contribution in #237

Full Changelog: v1.0.1...v1.0.2

reciprocalspaceship 1.0.1

What's Changed

• Update broken MIT license badge in README.md by @JBGreisman in #199
• Update dependency gemmi to >=0.5.5, <=0.5.8 by @renovate in #201
• Fix documentation build by lowering jinja2 version by @JBGreisman in #202
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #205
• Add GitHub Action for testing documentation build during pull requests by @JBGreisman in #207
• Upgrade sphinx version by removing sphinx_panels dependency by @JBGreisman in #208
• Update dependency gemmi to >=0.5.5, <=0.6.0 by @renovate in #209
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #210
• Update dependency gemmi to >=0.5.5, <=0.6.1 by @renovate in #212
• Update dependency gemmi to >=0.5.5, <=0.6.2 by @renovate in #214
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #218
• Update dependency pandas to v2 by @renovate in #211
• Fixes #194: Update rs.utils.in_asu() docstring to clarify behavior by @JBGreisman in #219
• Add python 3.11 to build tests by @JBGreisman in #220
• Added .read_cif() function and test file test_cif.py by @LuisA92 in #217
• Update actions/checkout action to v4 by @renovate in #222

New Contributors

• @LuisA92 made their first contribution in #217

Full Changelog: v1.0.0...v1.0.1

reciprocalspaceship 1.0.0

reciprocalspaceship has a new home at rs-station!

What's Changed

• Add return_edges argument to DataSet.assign_resolution_bins() by @JBGreisman in #187
• add rs.utils.weighted_pearsonr and tests by @kmdalton in #189
• Update all links in reciprocalspaceship for transfer to rs-station org by @JBGreisman in #196
• Update example interactive maps to point to rs-station by @JBGreisman in #197

Full Changelog: v0.10.3...v1.0.0

reciprocalspaceship 0.10.3

What's Changed

• Updated functionality for add_rfree and copy_rfree by @dennisbrookner in #170
• Handle symmetry ops that produce fractional HKLs in apply_to_hkl() by @JBGreisman in #171
• Add is_polar() utility for classifying polar space groups by @JBGreisman in #176
• Add rs.utils.polar_axes() for classifying which cell axes permit continuous origin shifts by @JBGreisman in #177
• Add is_polar() and polar_axes() to utility functions docs by @JBGreisman in #178
• Update dependency pandas to >=1.2.0, <=1.4.4 by @renovate in #180
• Add sample_rate and dmin arguments to DataSet.to_reciprocalgrid() by @JBGreisman in #179
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #181
• DataSet.to_numpy() should use numpy dtypes whenever possible by @JBGreisman in #182
• Add DataSet.reindexing_ops and DataSet.find_twin_laws() by @JBGreisman in #183
• Update dependency gemmi to >=0.5.5, <=0.5.7 by @renovate in #186

Full Changelog: v0.10.2...v0.10.3

reciprocalspaceship 0.10.2

What's Changed

• Add interface for setting project, crystal, and dataset names by @JBGreisman in #157
• Update dependency gemmi to >=0.5.5, <=0.5.5 by @renovate in #158
• Use gemmi method to implement rs.utils.compute_structurefactor_multiplicity() by @JBGreisman in #160
• Add function to convert structure factor amplitudes to intensities to algorithms submodule by @dennisbrookner in #156
• Update dependency pandas to >=1.2.0, <=1.4.3 by @renovate in #163
• Add features to the add_rfree function by @minhuanli in #164

New Contributors

• @minhuanli made their first contribution in #164

Full Changelog: v0.10.1...v0.10.2

reciprocalspaceship 0.10.1

What's Changed

• Update dependency pandas to >=1.2.0, <=1.4.2 by @renovate in #139
• Update codecov/codecov-action action to v3 by @renovate in #140
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #142
• Update dependency gemmi to >=0.4.2, <=0.5.4 by @renovate in #143
• Allow integer-backed columns with NaNs to be converted to float dtype by @JBGreisman in #145
• Update documentation links to CCP4 MTZ column-types by @JBGreisman in #147
• Remove DataSet.append() due to upcoming deprecation in Pandas by @JBGreisman in #149
• Add DataSet.select_mtzdtype() to subset DataSet by MTZ column type by @JBGreisman in #150
• Fix DataSeries test that generates a FutureWarning by @JBGreisman in #153
• Speed up DataSet.expand_to_p1() by removing for loop by @JBGreisman in #152

reciprocalspaceship 0.10.0

What's Changed

• Add [examples] dependencies to simplify installation for binder by @JBGreisman in #124
• Defer pytorch installation to example notebook to speed up binder launch by @JBGreisman in #125
• Raise ValueError when stack_anomalous() will result in duplicate column names by @dennisbrookner in #128
• Update dependency gemmi to >=0.4.2, <=0.5.2 by @renovate in #130
• Update dependency pandas to >=1.2.0, <=1.4.1 by @renovate in #127
• Fixed read_precognition() as per #135 and updated tests by @dennisbrookner in #136
• Add stats submodule with compute_completeness() function by @JBGreisman in #118

Full Changelog: v0.9.18...v0.10.0

reciprocalspaceship 0.9.18

What's Changed

• Remove support for Python 3.7 by @JBGreisman in #117
• Add python 3.10 to test suite for github actions by @JBGreisman in #101
• Update dependency gemmi to >=0.4.2, <=0.5.1 by @renovate in #119
• Update dependency pandas to >=1.2.0, <=1.3.5 by @renovate in #121

Full Changelog: v0.9.17...v0.9.18

reciprocalspaceship 0.9.17

What's Changed

• Allow custom suffix specification for DataSet.stack_anomalous() by @dennisbrookner in #102
• add anomalous flag to rs.algorightms.merge by @kmdalton in #105
• Update dependency pandas to >=1.2.0, <=1.3.4 by @renovate in #106
• Add publication to README by @JBGreisman in #107
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #108
• Update dependency gemmi to >=0.4.2, <=0.5.0 by @renovate in #109
• vectorize utils.in_asu by @kmdalton in #113
• DataSet.write_mtz() should not move unmerged reflections to reciprocal ASU by @JBGreisman in #111
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #112

Full Changelog: v0.9.16...v0.9.17