14 Commits

Author	SHA1	Message	Date
Axel Kohlmeyer	9999f775cc	address CodeQL issue	2023-08-23 03:03:19 -04:00
Axel Kohlmeyer	2af8842877	whitespace	2023-08-18 06:40:51 -04:00
Matt Bettencourt	cdbbe33933	Made check incase PyTorch didn't define the device	2023-08-14 09:36:56 +02:00
Axel Kohlmeyer	a7ba11fee9	mliappy fixes for kokkos support	2023-01-06 22:18:49 -05:00
Axel Kohlmeyer	4a96ce6ccc	whitespace	2023-01-03 21:33:27 -05:00
Matt Bettencourt	d47acfc0c4	Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided	2022-12-28 07:01:47 +01:00
Axel Kohlmeyer	3c4b0a0c04	expand homepage checker tool to check a few more folders and apply updates	2022-10-24 10:58:39 -04:00
Axel Kohlmeyer	59ca352e48	whitespace	2022-09-24 15:34:41 -04:00
rohskopf	e563eb41c1	Remove unnecessary comments	2022-09-06 09:08:42 -06:00
rohskopf	341f5cf40d	Ensure all subnets are proper dtype	2022-09-06 08:40:43 -06:00
rohskopf	bd7a7d4f74	Working MD with 2 atom types	2022-09-06 08:21:01 -06:00
Sievers	862e4ba67a	Added different pytorch modules that allow different handling of element types and proposal for __init__.py bug fix	2022-03-21 22:45:28 -07:00
Axel Kohlmeyer	2e6a0112d3	update URLs in some more files	2021-05-24 16:19:37 -04:00
Nicholas Lubbers	e7fa0a6bac	Changes to MLIAP python ... - update lammps python package to use setuptools - refactor MLIAP classes into lammps python package lammps.mliap package - change TorchWrapper to use dtype and device as arguments - turn activation of mliappy into functions (was a class) - add a check to see if python interpreter is compatible with python lib calls internal to lammps mliap_model_python_couple.pyx: - load models ending in '.pt' or '.pth' with pytorch rather than pickle	2020-12-21 11:51:10 -07:00