issues Search Results · repo:deepmodeling/DMFF language:Python
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indeepmodeling/DMFF (press backspace or delete to remove)Summary
Thank you for the great library!
DMFF sets JAX to use float64. Therefore any code using DMFF has to be refactored if one wants to keep using Float32.
DMFF Version
--
JAX Version
0.4.20
OpenMM ...
wontfix
jacob-jacob-jacob
- Opened 21 days ago
- #194
Bug summary
After using conda install dmff, which installs JAX version 0.4.28, the issue occurs. (DMFF is supposed to support JAX
versions under 0.4.24.)
ImportError: cannot import name config from jax.config ...
bug
junminchen
- Opened on Nov 22, 2024
- #191
Bug summary
I think the use of switch function is wrong in DMFF.
https://github.com/deepmodeling/DMFF/blob/dcc9fa5a4516c06b2fd3383372a68bd68b70ffb0/dmff/classical/inter.py#L49C1-L54C21
It should be:
...
bug
marvcks
- Opened on May 21, 2024
- #183
Summary
implement of charmm fluctuating charge model(Charmm-FQ).
Motivation
Charges are update by extended lagrangian method in Charmm-FQ model,so they are changed with the time.I don t know how
to ...
enhancement
Cynthia-0807
- 2
- Opened on Mar 23, 2024
- #175
Summary
Moving the jax2tf to HLOModule for the cpp interface of the saved DMFF model.
Motivation
The current implementation of the cpp interface between the saved DMFF model and MD engine was based ...
enhancement
dingye18
- Opened on Mar 21, 2024
- #173
Summary
When I run the following comand,
cd ~/software/DMFF/backend
python -m OpenMMDMFFPlugin.tests.test_dmff_plugin_nve -n 100 --pdb ../examples/water_fullpol/water_dimer.pdb --model ./openmm_dmff_plugin/python/OpenMMDMFFPlugin/data/water_dimer.pdb ...
wontfix
- 1
- Opened on Mar 18, 2024
- #172
Summary
I attempted to install DMFF by following the guidelines in the installation markdown file. However, there appears to be
some confusion regarding the CUDA version and its dependencies. After completing ...
wontfix
yjianzhu
- Opened on Jan 18, 2024
- #164
Summary
Provide support for machine learning (ML) force field in OpenMM DMFF plugin. Present version does not yet support well,
such as EANN and SGNN models.
Motivation
The OpenMM DMFF plugin uses save_dmff2tf.py ...
enhancement
tucy22
- 1
- Opened on Nov 30, 2023
- #152
Summary
Make DMFF available via pip install dmff.
Motivation
Currently, the documentation lists too many dependencies to let users install manually, which is too complex. These
packages should be added ...
enhancement
njzjz
- 3
- Opened on Oct 31, 2023
- #128
Bug summary
I m attempting to compare DMFF simulation results in MD runs to some other libraries with AMBER style protein force
fields as a starting point for future research into auto differentiable ...
bug
alecbetancourt
- 2
- Opened on Oct 16, 2023
- #121
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