New home for MESS #1

hatemhelal · 2024-09-23T11:07:49Z

Quite a few somewhat unrelated updates to the MESS project:

fixed parsing of the MESS_ENABLE_FP64 variable
updated pre-commit checks
removed the graphcore copyright lint check
Added a method for generating a cubic lattice of Hydrogen atoms (aimed to be used in scaling benchmarks)
Support max_steps, 'atol', and 'rtol' in the minimise APIs
Removing source level copyright notices and updated license

…ed position

hatemhelal added 11 commits July 1, 2024 16:29

fix parsing of MESS_ENABLE_FP64 environment variable

6669372

pre-commit autoupdate

bfff8d7

remove gc copyright linter

2dea56e

adding method to generate cubic lattice of hydrogen atoms

08882b0

cubic hydrogen fixes: use int dtype for atomic number and round centr…

61b80d6

…ed position

support max_steps in minimise function

91a354d

Support atol and rtol in minimise

f3ff575

change repo destination and update copyrights

668b75e

increment minimum python version 3.10 to 3.11

9c4034f

update to latest gh actions

cfb9f23

adding workaround for compile cache failing to load with recent JAX

2d45a40

hatemhelal merged commit 07ec3e2 into main Sep 23, 2024
2 checks passed

hatemhelal deleted the updates branch September 23, 2024 11:49

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