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malramsay64 / statdyn-analysis

Collection of tools for the statistical dynamics analysis of Molecular Dynamics trajectories.
MIT License
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chore(deps): Update freud-analysis requirement from ~=1.0.0 to >=1.0,<1.3 #93

Closed dependabot-preview[bot] closed 5 years ago

dependabot-preview[bot] commented 5 years ago

Updates the requirements on freud-analysis to permit the latest version.

Changelog *Sourced from [freud-analysis's changelog](https://github.com/glotzerlab/freud/blob/master/ChangeLog.md).* > ## v1.2.1 - 2019-07-26 > > ### Changed > * Optimized performance for `RotationalAutocorrelation`. > * Added new tests for cases with two different sets of points. > > ### Fixed > * Fixed bug resulting in the `LocalQlNear` and `LocalWlNear` class wrongly using a > hard instead of a soft cut-off, which may have resulted in an incorrect > number of neighbors. This would cause incorrect results especially for > systems with an average n-th nearest-neighbor distance smaller than `rmax`. This > problem was introduced in v0.6.4. > * Fixed duplicate neighbors found by `LinkCell` `NeighborQuery` methods > * Corrected data in `LocalQl`, `LocalWl` documentation example > * Repeated Cubatic Order Parameter computations use the correct number of replicates. > * Repeated calls to `LocalQl.computeNorm` properly reset the underlying data. > * Clarified documentation for `LocalBondProjection` and `MSD` > > ## v1.2.0 - 2019-06-27 > > ### Added > * Added `.plot()` method and IPython/Jupyter PNG representations for many classes. > * `AttributeError` is raised when one tries to access an attribute that has not yet been computed. > * Added `freud.parallel.getNumThreads()` method. > * New examples for integration with simulation and visualization workflows. > > ### Changed > * Removed extra C++ includes to speed up builds. > * The C++ style is now based on clang-format. > * Refactored C++ handling of thread-local storage. > * SolLiq order parameter computations are parallelized with TBB. > * Optimized performance of Voronoi. > * Several Box properties are now given as NumPy arrays instead of tuples. > * Box methods handling multiple vectors are parallelized with TBB. > * Eigen is now used for all matrix diagonalizations. > > ### Fixed > * Calling setNumThreads works correctly even if a parallel compute method has already been called. > * Fixed segfault with chained calls to NeighborQuery API. > * Correct `exclude_ii` logic. > > ### Removed > * Removed outdated `computeNList` function from `LocalDescriptors`. > > ## v1.1.0 - 2019-05-23 > > ### Added > * New neighbor querying API to enable reuse of query data structures. > * AABBQuery (AABB tree-based neighbor finding) added to public API. > * Ability to dynamically select query method based on struct of arguments. > ... (truncated)
Commits - [`747aa11`](https://github.com/glotzerlab/freud/commit/747aa110614fbfbca140f1413628a0a367ee572d) Bump up to version 1.2.1. - [`fa472ac`](https://github.com/glotzerlab/freud/commit/fa472ac087dbe6de4f4e209d36c55f5b5dc84bd0) Update contributors. - [`a21acd8`](https://github.com/glotzerlab/freud/commit/a21acd8923fc78d6224e1ef4d1f840109ced36b3) Update cpp. - [`4771de3`](https://github.com/glotzerlab/freud/commit/4771de364f2504f5f8423b781c177326ee45bfe4) Remove unused variables. - [`2b4b250`](https://github.com/glotzerlab/freud/commit/2b4b25085b7a65e516b47d63076c12298be7bbfe) clang-format C++. - [`3782877`](https://github.com/glotzerlab/freud/commit/37828779e8880c367216658993eadc04b781467a) Update changelog. - [`0190df9`](https://github.com/glotzerlab/freud/commit/0190df91f48902add1004d1be015b46021470a09) Merge pull request [#354](https://github-redirect.dependabot.com/glotzerlab/freud/issues/354) from glotzerlab/fix/duplicate-cell-shells - [`20b759e`](https://github.com/glotzerlab/freud/commit/20b759e5281b6a12813c2105b616ea16d2a33ca3) Some minor fixes to make things compile. - [`b894242`](https://github.com/glotzerlab/freud/commit/b894242b55dd4168c875e81bcc87f0b2048d57ba) Refactor getCellIndex into method of LinkCell. - [`a71b8e9`](https://github.com/glotzerlab/freud/commit/a71b8e9d36800bd0c7802e47059ae3abb771349d) Remove check for double range (same cell on positive and negative sides of th... - Additional commits viewable in [compare view](https://github.com/glotzerlab/freud/compare/v1.0.0...v1.2.1)


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