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Make new release 1.4.0 #225

Merged
merged 174 commits into from
Nov 9, 2023
Merged

Make new release 1.4.0 #225

merged 174 commits into from
Nov 9, 2023

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timcallow
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This release has some major improvements for the SCF calculations, such as the introduction of a sqrt grid and a speed-up in the matrix diagonalization routine by better exploitation of the sparse matrices.

timcallow and others added 30 commits June 29, 2023 12:23
Implement a square root grid
Add method B for virial pressure in kinetic energy calc
timcallow and others added 29 commits November 7, 2023 16:54
Introduce development tests to benchmark performance
Fixes errors in a number of docstrings due to the introduction of the sqrt grid
Add python style checkers to dev dependencies
Make default "grid_type" consistent and add checker
Remove pylibxc url from requirements as unsupported by PyPI
Update to Python 3.12 in PyPI build
@timcallow timcallow merged commit 918c45a into master Nov 9, 2023
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