pytim

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This PR pins [pytest](https://pypi.org/project/pytest) to the latest release **7.1.3**. Changelog ### 7.1.3 ``` ========================= Bug Fixes --------- - `10060 <https://github.com/pytest-dev/pytest/issues/10060>`_: When running with ``--pdb``, ``TestCase.tearDown`` is no longer called for...

pyup-bot

Gas phase atoms's tempfactor is not set correctly (0.5) for vapour phase when using the simple cutoff method.

Marcello-Sega

This PR pins [pytest](https://pypi.org/project/pytest) to the latest release **7.1.2**. Changelog ### 7.1.2 ``` ========================= Bug Fixes --------- - `9726 <https://github.com/pytest-dev/pytest/issues/9726>`_: An unnecessary ``numpy`` import inside :func:`pytest.approx` was removed. - `9820...

pyup-bot

willard_chandler.py

2

From Line 210: ngrid, spacing = utilities.compute_compatible_mesh_params( self.mesh, box) self.spacing, self.ngrid = spacing, ngrid #print ("spacing: ", self.spacing) #print ("grid: ", self.ngrid) #print ("mesh: ", self.mesh) grid = utilities.generate_grid_in_box(box, ngrid,...

Zhu-Liu

ALL: allow to change number of threads in kdtree

1

Please make sure that your pull request satisfies the following requirements: - in environments with limited resources (e.g. a job in a cluster queue) the default option of kdtree to...

Marcello-Sega

test conda package

Marcello-Sega

This PR pins [mdtraj](https://pypi.org/project/mdtraj) to the latest release **1.9.7**. *The bot wasn't able to find a changelog for this release. [Got an idea?](https://github.com/pyupio/changelogs/issues/new)* Links - PyPI: https://pypi.org/project/mdtraj - Repo: https://github.com/rmcgibbo/mdtraj/releases/latest...

pyup-bot

This PR pins [codecov](https://pypi.org/project/codecov) to the latest release **2.1.12**. Changelog ### 2.1.12 ``` Fixes - 322 Add Cirrus CI Dependencies and Misc - 311 Bump coverage from 5.3 to 5.3.1...

pyup-bot

Marcello-Sega

Marcello-Sega