Simon Mathis c0f29a80e8 clean: improve CLI error handling, auto-detect inputs= when 1+ arguments given

2025-09-09 16:28:27 -07:00

..

callbacks

fix: update atomworks paths to latest version

2025-09-09 16:28:24 -07:00

data

fix: update atomworks paths to latest version

2025-09-09 16:28:24 -07:00

diffusion_samplers

tests: regression test

2025-08-11 16:06:08 -07:00

flow_matching

run make format on trunk and add CI for make format checks (#162)

2025-04-24 11:13:18 -07:00

inference_engines

fix: update atomworks paths to latest version

2025-09-09 16:28:24 -07:00

loss

clean: remove chemdata reliance

2025-08-13 01:30:57 +01:00

metrics

chore: ruff & remove outdated files

2025-08-14 13:53:20 -07:00

model

clean: remove unused auxiliary predictors

2025-08-13 00:54:16 +01:00

symmetry

chore: ruff & remove outdated files

2025-08-14 13:53:20 -07:00

trainers

rename to rf3

2025-08-14 23:17:50 -07:00

training

ruff: format (#119)

2025-04-11 13:56:14 -07:00

utils

chore: documentations, cpu compatability, JSON inputs

2025-08-29 06:51:54 -07:00

__init__.py

feat: nvidia kernels (#278)

2025-06-16 23:03:46 -07:00

alignment.py

docs: readme update and cleanup (#477)

2025-08-15 16:37:25 +02:00

chemical.py

docs: readme update and cleanup (#477)

2025-08-15 16:37:25 +02:00

cli.py

clean: improve CLI error handling, auto-detect inputs= when 1+ arguments given

2025-09-09 16:28:27 -07:00

common.py

wip: for release

2025-08-10 09:16:08 -07:00

inference.py

chore: documentations, cpu compatability, JSON inputs

2025-08-29 06:51:54 -07:00

kinematics.py

docs: readme update and cleanup (#477)

2025-08-15 16:37:25 +02:00

resolvers.py

chore: ruff & remove outdated files

2025-08-14 13:53:20 -07:00

scoring.py

docs: readme update and cleanup (#477)

2025-08-15 16:37:25 +02:00

train.py

replace every instance of cifutils and datahub

2025-08-14 13:08:23 -07:00

util_module.py

clean: clean up unused functions in util_module

2025-08-12 23:59:58 +01:00

validate.py

replace every instance of cifutils and datahub

2025-08-14 13:08:23 -07:00