reciprocalspaceship 0.9.5

• #49 Add MIT License to PyPI releases

reciprocalspaceship 0.9.4

• #40 Add rs.read_csv() to support plain text input sources to DataSet
• #42 Update supported Pandas versions
• #44 Add merging example to documentation using PyTorch to assess error models
• #45, #46, #48 Improve French-Wilson scaling algorithm and testing to assess accuracy
• #47 Add DataSet.centrics and DataSet.acentrics accessors

reciprocalspaceship 0.9.3

• #30 Add rs.algorithms.merge() for inverse-variance weighted merging of observed intensities
• #35 Add rs.io.write_ccp4_map() for writing CCP4 map files from 3D NumPy arrays

reciprocalspaceship 0.9.2

• #20 Add anomalous flag to DataSet.hkl_to_asu()
• #29 Fix handling of centric reflections in DataSet.hkl_to_asu()
• #23 Rename DataSet._cache_index_dtypes to DataSet._index_dtypes and sensibly initialize values
• Fix bug in range_indexed() decorator
• #28 Improve handling of unmerged datasets and centrics in DataSet.stack_anomalous() and DataSet.unstack_anomalous()

reciprocalspaceship 0.9.1

• #17 Bug fix -- add decorators to facilitate inplace methods and enforcing consistent views of DataSet for methods
• #19 Improve numerical stability for French-Wilson scaling
• #18 Add type-checking for DataSet.cell and DataSet.spacegroup setter methods

reciprocalspaceship 0.9.0

• Adds DataSet.expand_to_p1()
• Adds DataSet.expand_anomalous()
• #14 Adds DataSet.to_reciprocalgrid() to organize DataSet column in a 3D NumPy array
• Add DataSet.to_structurefactor() and DataSet.from_structurefactor() to facilitate converting to/from complex datatypes
• #11 Add DataSet.compute_multiplicity() to avoid direct calls to. rs.utils
• #10 Add DataSet.label_absences() for labeling systematic absences

v0.8.9

• Bug fix to rs.utils.bin_by_percentile() in order to support data with repeated values -- enables DataSet.assign_resolution_bins() for unmerged data

v0.8.8

• Add utility method for computing phase restrictions
• Bug fixes to improve handling of the MultiIndex in DataSet built-in methods (#6)
• Add append/concat methods to DataSet and rs that preserve metadata/attributes
• Argument to account for centering in epsilon calculation (#7)
• Improve performance of hkl_is_absent() and is_centric() through calls to gemmi vectorized functions
• Add methods for binning reflections (e.g. by resolution: #9)
• Most importantly: rs now has a logo... 1/:rocket:

v0.8.7

• Update to minimal Pandas to 1.1
• Improve handling of unmerged MTZ files

v0.8.6

Bug Fix:

• Fix output of rs.mtzdump commandline tool