molssi-seamm / molsystem

Molsystem provides a general class for handling molecular and periodic systems

GNU Lesser General Public License v3.0

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Added methods for straining the cell #53

Closed paulsaxe closed 1 year ago

paulsaxe commented 1 year ago

Added methods for straining the unit cell, and allso straining a configuration, correctly handling the coordinates for an affine transformation. In the future will add e.g. affine transformation of the centers of molecules, which is useful for molecular fluids.

codecov[bot] commented 1 year ago

Codecov Report

Merging #53 (1436214) into main (8a81a38) will decrease coverage by 0.79%. The diff coverage is 55.23%.

Additional details and impacted files

lgtm-com[bot] commented 1 year ago

This pull request introduces 1 alert when merging 143621444d5d376f350ff25849245f4d7688b1c6 into 8a81a382de1421cf79c0e5d4925a3b01e32ba96b - view on LGTM.com

new alerts:

1 for Unused import