rinikerlab/reeds: Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases

<p>This release corresponds to a version of the re-eds pipeline which can reproduce the results of the publication:</p> <p>J. Chem. Inf. Model. 2023, 63, 22, 7133–7147 DOI: https://pubs.acs.org/doi/full/10.1021/acs.jcim.3c01469</p&gt

bashtage/linearmodels: Release 5.4

<p>This is a compatibility release.</p> <ul> <li>Compatibility with NumPy 2</li> <li>Compatibility with recent pandas releases</li> </ul&gt

European-XFEL/EXtra-data: 1.15.1

<h2>What's Changed</h2> <ul> <li>Expand JUNGFRAU components to accept SCS_HRIXS_JUNGF and DET_LAB_JF by @kakhahmed in https://github.com/European-XFEL/EXtra-data/pull/464</li> <li>Add release note for 1.15.1 by @takluyver in https://github.com/European-XFEL/EXtra-data/pull/465</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/European-XFEL/EXtra-data/compare/1.15.0...1.15.1</p&gt

European-XFEL/EXtra-data: 1.15.0

<h2>What's Changed</h2> <ul> <li>Bump pyparsing from 3.1.0 to 3.1.1 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/436</li> <li>Bump pyzmq from 25.1.0 to 25.1.1 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/437</li> <li>Update xarray requirement from <2023.8.0 to <2023.9.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/438</li> <li>Bump karabo-bridge from 0.6.2 to 0.7.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/439</li> <li>Bump pytz from 2023.3 to 2023.3.post1 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/443</li> <li>Update pandas requirement from <2.1.0 to <2.2.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/442</li> <li>Update numpy requirement from <1.26.0 to <1.27.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/444</li> <li>Bump msgpack from 1.0.5 to 1.0.6 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/445</li> <li>Update xarray requirement from <2023.9.0 to <2023.10.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/446</li> <li>Update msgpack requirement from <=1.0.6 to <=1.0.7 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/447</li> <li>Expose units symbol & name on KeyData objects by @takluyver in https://github.com/European-XFEL/EXtra-data/pull/449</li> <li>Update h5py requirement from <3.10.0 to <3.11.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/450</li> <li>Update pillow requirement from <10.1.0 to <10.2.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/454</li> <li>Bump psutil from 5.9.5 to 5.9.6 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/452</li> <li>Bump cloudpickle from 2.2.1 to 3.0.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/453</li> <li>Update xarray requirement from <2023.10.0 to <2023.11.0 in /.github/dependabot by @dependabot in https://github.com/European-XFEL/EXtra-data/pull/456</li> <li>Include XTDF sources in lsxfel when details are enabled by @philsmt in https://github.com/European-XFEL/EXtra-data/pull/440</li> <li>Faster split_trains for long runs by @takluyver in https://github.com/European-XFEL/EXtra-data/pull/459</li> <li>karabo-bridge-serve-run command by @takluyver in https://github.com/European-XFEL/EXtra-data/pull/458</li> <li>Add release notes for EXtra-data 1.15 by @takluyver in https://github.com/European-XFEL/EXtra-data/pull/461</li> </ul> <p><strong>Full Changelog</strong>: https://github.com/European-XFEL/EXtra-data/compare/1.14.0...1.15.0</p&gt

pymanopt/pymanopt: 2.2.0

What's Changed Re-enable build of stable docs by @nkoep in https://github.com/pymanopt/pymanopt/pull/228 Add JAX backend by @nkoep in https://github.com/pymanopt/pymanopt/pull/206 Add utility function to check Hessian operators by @nkoep in https://github.com/pymanopt/pymanopt/pull/230 Migrate from versioneer to setuptools-scm by @nkoep in https://github.com/pymanopt/pymanopt/pull/231 Add unitary group manifold by @nkoep in https://github.com/pymanopt/pymanopt/pull/232 and https://github.com/pymanopt/pymanopt/pull/233 chore: move metadata to pyproject.toml by @SauravMaheshkar in https://github.com/pymanopt/pymanopt/pull/236 Update zenodo to DOI umbrella badge by @nkoep in https://github.com/pymanopt/pymanopt/pull/238 feat(ci): add pip cache to CI by @SauravMaheshkar in https://github.com/pymanopt/pymanopt/pull/239 Add Complex valued manifolds by @antoinecollas in https://github.com/pymanopt/pymanopt/pull/125 New Contributors @SauravMaheshkar made their first contribution in https://github.com/pymanopt/pymanopt/pull/222 Full Changelog: https://github.com/pymanopt/pymanopt/compare/2.1.1...2.2.

bashtage/arch: Release 6.3

<p>This is a performance and compatibility release.</p> <ul> <li>Improve performance of long-run covariance estimators when numba is installed</li> <li>Add support for NumPy 2</li> <li>Improve compatibility with pandas</li> </ul&gt