Reciprocalspaceship

Latest version: v1.0.3

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0.10.3

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


**Full Changelog**: https://github.com/Hekstra-Lab/reciprocalspaceship/compare/v0.10.2...v0.10.3

0.10.2

What's Changed
* Add interface for setting project, crystal, and dataset names by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/157
* Update dependency gemmi to >=0.5.5, <=0.5.5 by renovate in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/158
* Use gemmi method to implement `rs.utils.compute_structurefactor_multiplicity()` by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/160
* Add function to convert structure factor amplitudes to intensities to `algorithms` submodule by dennisbrookner in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/156
* Update dependency pandas to >=1.2.0, <=1.4.3 by renovate in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/163
* Add features to the add_rfree function by minhuanli in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/164

New Contributors
* minhuanli made their first contribution in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/164

**Full Changelog**: https://github.com/Hekstra-Lab/reciprocalspaceship/compare/v0.10.1...v0.10.2

0.10.1

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

0.10.0

What's Changed
* Add `[examples]` dependencies to simplify installation for binder by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/124
* Defer pytorch installation to example notebook to speed up binder launch by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/125
* Raise ValueError when stack_anomalous() will result in duplicate column names by dennisbrookner in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/128
* Update dependency gemmi to >=0.4.2, <=0.5.2 by renovate in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/130
* Update dependency pandas to >=1.2.0, <=1.4.1 by renovate in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/127
* Fixed `read_precognition()` as per 135 and updated tests by dennisbrookner in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/136
* Add `stats` submodule with `compute_completeness()` function by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/118


**Full Changelog**: https://github.com/Hekstra-Lab/reciprocalspaceship/compare/v0.9.18...v0.10.0

0.9.18

What's Changed
* Remove support for Python 3.7 by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/117
* Add python 3.10 to test suite for github actions by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/101
* Update dependency gemmi to >=0.4.2, <=0.5.1 by renovate in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/119
* Update dependency pandas to >=1.2.0, <=1.3.5 by renovate in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/121


**Full Changelog**: https://github.com/Hekstra-Lab/reciprocalspaceship/compare/v0.9.17...v0.9.18

0.9.17

What's Changed
* Allow custom suffix specification for `DataSet.stack_anomalous()` by dennisbrookner in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/102
* add anomalous flag to rs.algorightms.merge by kmdalton in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/105
* Update dependency pandas to >=1.2.0, <=1.3.4 by renovate in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/106
* Add publication to README by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/107
* [pre-commit.ci] pre-commit autoupdate by pre-commit-ci in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/108
* Update dependency gemmi to >=0.4.2, <=0.5.0 by renovate in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/109
* vectorize utils.in_asu by kmdalton in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/113
* `DataSet.write_mtz()` should not move unmerged reflections to reciprocal ASU by JBGreisman in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/111
* [pre-commit.ci] pre-commit autoupdate by pre-commit-ci in https://github.com/Hekstra-Lab/reciprocalspaceship/pull/112


**Full Changelog**: https://github.com/Hekstra-Lab/reciprocalspaceship/compare/v0.9.16...v0.9.17

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