add arguments for lammps revise_template #1015
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Additional details and impacted files@@ Coverage Diff @@
## devel #1015 +/- ##
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+ Coverage 38.82% 38.87% +0.05%
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Files 99 99
Lines 17977 17992 +15
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+ Hits 6980 6995 +15
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| @@ -160,6 +188,8 @@ def model_devi_lmp_args() -> List[Argument]: | |||
| doc_model_devi_clean_traj = 'If type of model_devi_clean_traj is bool type then it denote whether to clean traj folders in MD since they are too large. If it is Int type, then the most recent n iterations of traj folders will be retained, others will be removed.' | |||
| doc_model_devi_merge_traj = 'If model_devi_merge_traj is set as True, only all.lammpstrj will be generated, instead of lots of small traj files.' | |||
| doc_model_devi_nopbc = 'Assume open boundary condition in MD simulations.' | |||
| doc_model_devi_plumed = '' # looking forward to update | |||
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Actually, I'm not sure if this parameter is functional at all. Because to run model_devi with plumed, we use "template", which is a completely independent setting and is not at all affected by this parameter.
| @@ -160,6 +188,8 @@ def model_devi_lmp_args() -> List[Argument]: | |||
| doc_model_devi_clean_traj = 'If type of model_devi_clean_traj is bool type then it denote whether to clean traj folders in MD since they are too large. If it is Int type, then the most recent n iterations of traj folders will be retained, others will be removed.' | |||
| doc_model_devi_merge_traj = 'If model_devi_merge_traj is set as True, only all.lammpstrj will be generated, instead of lots of small traj files.' | |||
| doc_model_devi_nopbc = 'Assume open boundary condition in MD simulations.' | |||
| doc_model_devi_plumed = '' # looking forward to update | |||
| doc_model_devi_plumed_path = '' # looking forward to update | |||
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Frankly, I've never used this parameter. I don't even know this parameter. Seems useless.
Thanks! Now it's done. Reviews are welcomed. It can be merged if nothing is wrong. |
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Could you check if new parameters work for |
DONE |
For #782 , WIP.
@tuoping @taipinghu @Vibsteamer please give some advice on the arguments' introduction, thanks!