1.4.0

Added:

• Update linelength to sk-package standard of 79 characters.

Changed:

• Renamed CODE_OF_CONDUCTS.rst to CODE-OF-CONDUCTS.rst, doc folder to docs, and requirements/test.txt to requirements/tests.txt

Fixed:

• Configure black to have a linelength requirement of 79 characters.
• Update requirements to use full release libdiffpy and remove wrong build dependencies.
• Support scikit-package Level 5 standard (https://scikit-package.github.io/scikit-package/).

Version 1.3.0 2019-03-13

Main differences from version 1.2.

Added:

• Support for Python 3.7, 3.6, 3.5 in addition to 2.7.
• Validation of compiler options from python-config.
• Make scons scripts compatible with Python 3 and Python 2.
• ConstantPeakWidth attributes uisowidth, bisowidth to ease
  PDF simulation with uniform isotropic atom displacements.

Changed:

• Require libdiffpy 1.4 or later.
• Build Anaconda package with Anaconda C++ compiler.
• Allow language standard c++11.
• Pickle format for PDFCalculator, DebyePDFCalculator,
  OverlapCalculator, PeakWidthModel, PeakProfile, PDFEnvelope,
  PDFBaseline, and ScatteringFactorTable objects.

Deprecated:

• Variable __gitsha__ in the version module renamed to __git_commit__.
• libdiffpy_version_info attribute git_sha renamed to git_commit.

Removed

• Unused method BVParam.__hash__.
• Disable pickling of BasePairQuantity as it is in effect abstract.
• Pickling of Python-added attributes to exported C++ classes.
• Function get_libdiffpy_version_info from the version module.

Fixed

• Return value conversion of CrystalStructureAdapter methods
  expandLatticeAtom and getEquivalentAtoms methods.
  Make them return a list of Atom objects.
• Name suffix resolution of boost_python shared library.

1.4.0-rc.1

What's Changed

• style: rename CODE_OF_CONDUCT.rst, doc folder, and requirements/test.txt file to comply with new group standards by @zmx27 in #65
• docs: fix documentation rendering by @ycexiao in #66
• update setup.py for wheels by @Tieqiong in #68

New Contributors

• @zmx27 made their first contribution in #65
• @ycexiao made their first contribution in #66

Full Changelog: 1.4.0-rc.0...1.4.0-rc.1

1.4.0-rc.0

What's Changed

• Improve pair mask handling by @pavoljuhas in #19
• Fix Atom attributes crash on numpy int values by @pavoljuhas in #20
• Fix at-exit cleanup to avoid the GIL error by @pavoljuhas in #28
• Replace SCon with modern build tools, rewrite setup.py and add pyproject.toml by @Tieqiong in #36
• black autofix by @Tieqiong in #37
• Add precommit by @Tieqiong in #38
• add PR test workflow and issue templates by @Tieqiong in #39
• refactor: move tests and fix pytest by @Tieqiong in #46
• fix: py3.11 can't find boost by @Tieqiong in #44
• fix: complete dependencies by @Tieqiong in #45
• Refactor: Cookiecut (merge the other ones first) by @Tieqiong in #47
• add: srreal windows support by @Tieqiong in #53
• skpkg: pre-commit auto fixes by @cadenmyers13 in #55
• fix: find objcryst by @Tieqiong in #56
• skpkg: pre-commit auto fixes with line length of 79 by @cadenmyers13 in #57
• skpkg: final skpkg migration of files by @cadenmyers13 in #58
• skpkg: final step, merge branch cookie into main by @cadenmyers13 in #59
• clean requirements by @Tieqiong in #61

New Contributors

• @Tieqiong made their first contribution in #36
• @cadenmyers13 made their first contribution in #55

Full Changelog: v1.3.0...1.4.0-rc.0

Release 1.3.0

See CHANGELOG.md for detailed release notes.

Release is also available at https://pypi.python.org/pypi.

Release 1.2

Changes since v1.1

• Fix issues reported by pyflakes.
• Add missing overrides to DerivedStructureAdapter.
• Check site index in StructureAdapter methods.
• Fix extension module initialization for any import order.
• Fix data conversion from non-contiguous NumPy array.
  This fixes invalid results from of fftgtof, fftftog.
• Support array argument to PDFEnvelope, PDFBaseline.
• Expose the new class registry methods, _deregisterType,
  _aliasType, isRegisteredType, and getAliasedTypes.
• Deregister any Python-extended prototypes on exit.
• Wrap custom valence functions in BVParametersTable.
• Make project tarball reproducible on Mac OS X.
• Add debug.py script for debugging unit tests.
• Simplify redefinition of user envelopes or baselines.
• Expose new evaluator type "CHECK".
• Make the "OPTIMIZED" evaluator the default one.
• Use the "BASIC" evaluator for parallel calculations.
• Update to NumPy C-API 1.7.
• Change argument order for SFAverage.fromComposition, fromStructure,
  and allow string type name as the sftb argument.
• Add scons variable tool for choosing the compiler.
• Drop support for Python 2.6.
• Upgrade for Python 3.4, 3.5, 3.6 and stay compatible with 2.7.
• Add travis test with Python 3 and homebrew.

Release is also available at https://pypi.python.org/pypi.

Release 1.1.3

Changes since v1.1.2

• Switch arguments order in SFAverage fromComposition, fromStructure.
• In SFAverage allow string type as sftb argument.
• Add scons variable "tool" for choosing the compiler.

Release is also available at https://pypi.python.org/pypi.

Release 1.1.2

Changes since v1.1.1

• Raise explicit IndexError for invalid atom indices.
• Fix warning on signed-unsigned comparison.
• Require libdiffpy 1.3.3 or later.
• Wrap the new evaluator type "CHECK".
• Use the OPTIMIZED evaluator by default.
• Adjust test for the OPTIMIZED evaluator default.
• Fix failure for OPTIMIZED parallel evaluation.
• Fix conda build failure due to long prefix on Mac.
• Update to NumPy C-API 1.7.

Release is also available at https://pypi.python.org/pypi.

Release 1.1.1

Changes since v1.1

• Extract exact version from a tagged git archive.
• Use matplotlib.pyplot in examples script.
• Fix issues reported by pyflakes.
• Replace deprecated failIf, failUnless functions.
• Add missing overrides to DerivedStructureAdapter.
• Check site index in StructureAdapter methods.
• Fix unit tests for the SFAverage class.
• Use Python attributes before DoubleAttr.
• Disclaim compatibility with Python 2.6.
• Avoid failure on importing pdfenvelope first.
• Fix data conversion from non-contiguous NumPy array.
  This fixes invalid results from fftgtof, fftftog.
• Describe arguments in extractQuantityType function.
• Run travis tests within the git working directory.
• Adjust for conda-build 2.0.
• Stop using deprecated __conda_version__.txt file.
• Support array argument to PDFEnvelope, PDFBaseline.
• Bump up MACOSX_DEPLOYMENT_TARGET to 10.7 for conda.
• Add configuration file for the test coverage tool.
• Use common wrappers for the class registry methods.
• Expose the new class registry methods, _deregisterType,
  _aliasType, isRegisteredType, and getAliasedTypes.
• Deregister any Python-extended prototypes on exit.
• Require libdiffpy version 1.3.2 or later.
• Wrap custom valence functions in BVParametersTable.
• Simplify code for AtomicStructureAdapter indexing.
• Make the project tarball reproducible on Mac OS X.
• Use short hash in commit created by make publish.
• Raise TypeError on invalid init or call argument.
• Simplify redefinition of user envelopes and baselines.

Release is also available at https://pypi.python.org/pypi.

Release 1.1

Use the attached tarball, automatic archives have incomplete version data.
Release is also available at https://pypi.python.org/pypi.

md5sum

6cd6ca02aa244ae268f39686991efac9  diffpy.srreal-1.1.tar.gz

Changes since v1.0

• Fix slicing for AtomicStructureAdapter and derived classes.
• Adjust for new default rmax.
• Use direct access to numpy arrays for Atom attributes.
• Improve conversion from diffpy.Structure.
• Use single definition for the bvparmYYYY.cif string.
• Improve representation for blank BVParam().
• Export all wrapped ScatteringFactorTable classes.
• Improve wrappers for the ticker() method.
• Register CovalentRadiiTable on import of overlapcalculator.
• Fix bug in dimensions check.
• Run egg_info when git commit changes.
• Improve version handling for git and tar-based installations.
• Implicitly convert of StructureAdapterPtr to its const type.
• Add get_libdiffpy_version_info function.
• Support OPTIMIZED calculation in Python-derived classes.
• Format post-release versions as per PEP 440.
• Add read-only property PDFCalculator.qstep.
• Issue a warning when boost_python is not detected.
• Add conda build recipe.
• Activate travis builds and coverage reports.
• Add badges for unit test status and test coverage.
• Convert libdiffpy_version_info to namedtuple.
• Always import Python tweaks to extension classes.
• Add extraction of NumPy arrays from python::object.
• Allow numpy arrays for q in ScatteringFactorTable.lookup.
• Pass on the LD_RUN_PATH environment variable in scons.
• Update README with conda instructions.
• Add class SFAverage for scattering factors stats.
• Clean up unused imports and names.
• Use package-level logger for test-related warnings.
• Activate the napoleon extension for sphinx.

Release 1.0

Use the uploaded tarball, automatic archives have no version data.
Release is also available at https://pypi.python.org/pypi.

md5sum

73904208f3f08c7fb7357d8a860545dc  diffpy.srreal-1.0.tar.gz