args: ensembles -> ensemble

README.md

@@ -527,13 +527,13 @@ The bold notation of key (such aas **type_map**) means that it's a necessary key
 | **model_devi_clean_traj**  | Boolean or Int | true                                                         | If type of model_devi_clean_traj is boolean 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. |
 | **model_devi_nopbc**  | Boolean | False                                                         | Assume open boundary condition in MD simulations. |
 | model_devi_activation_func | List of list of string | [["tanh","tanh"],["tanh","gelu"],["gelu","tanh"],["gelu","gelu"]]	| Set activation functions for models, length of the List should be the same as `numb_models`, and two elements in the list of string respectively assign activation functions to the embedding and fitting nets within each model. *Backward compatibility*: the orginal "List of String" format is still supported, where embedding and fitting nets of one model use the same activation function, and the length of the List should be the same as `numb_models`|
-| **model_devi_jobs**        | [<br/>{<br/>"sys_idx": [0], <br/>"temps": <br/>[100],<br/>"press":<br/>[1],<br/>"trj_freq":<br/>10,<br/>"nsteps":<br/> 1000,<br/> "ensembles": <br/> "nvt" <br />},<br />...<br />] | List of dict | Settings for exploration in `01.model_devi`. Each dict in the list corresponds to one iteration. The index of `model_devi_jobs` exactly accord with index of iterations |
+| **model_devi_jobs**        | [<br/>{<br/>"sys_idx": [0], <br/>"temps": <br/>[100],<br/>"press":<br/>[1],<br/>"trj_freq":<br/>10,<br/>"nsteps":<br/> 1000,<br/> "ensemble": <br/> "nvt" <br />},<br />...<br />] | List of dict | Settings for exploration in `01.model_devi`. Each dict in the list corresponds to one iteration. The index of `model_devi_jobs` exactly accord with index of iterations |
 | **model_devi_jobs["sys_idx"]**    | List of integer           | [0]                                                          | Systems to be selected as the initial structure of MD and be explored. The index corresponds exactly to the `sys_configs`. |
 | **model_devi_jobs["temps"]**  | List of integer | [50, 300] | Temperature (**K**) in MD
 | **model_devi_jobs["press"]**  | List of integer | [1,10] | Pressure (**Bar**) in MD
 | **model_devi_jobs["trj_freq"]**   | Integer  | 10                                                            | Frequecy of trajectory saved in MD.                   |
 | **model_devi_jobs["nsteps"]**     | Integer      | 3000                                                         | Running steps of MD.                                  |
-| **model_devi_jobs["ensembles"]** | String             | "nvt"                                    | Determining which ensemble used in MD, **options** include “npt” and “nvt”. |
+| **model_devi_jobs["ensemble"]** | String             | "nvt"                                    | Determining which ensemble used in MD, **options** include “npt” and “nvt”. |
 | model_devi_jobs["neidelay"] | Integer             | "10"                                    | delay building until this many steps since last build |
 | model_devi_jobs["taut"] | Float          | "0.1"                                    | Coupling time of thermostat (ps) |
 | model_devi_jobs["taup"] | Float             | "0.5"                                    | Coupling time of barostat (ps)

dpgen/generator/arginfo.py

@@ -86,7 +86,7 @@ def model_devi_jobs_args() -> List[Argument]:
     doc_press = 'Pressure (Bar) in MD.'
     doc_trj_freq = 'Frequecy of trajectory saved in MD.'
     doc_nsteps = 'Running steps of MD.'
-    doc_ensembles = 'Determining which ensemble used in MD, options include “npt” and “nvt”.'
+    doc_ensemble = 'Determining which ensemble used in MD, options include “npt” and “nvt”.'
     doc_neidelay = 'delay building until this many steps since last build.'
     doc_taut = 'Coupling time of thermostat (ps).'
     doc_taup = 'Coupling time of barostat (ps).'
@@ -97,7 +97,7 @@ def model_devi_jobs_args() -> List[Argument]:
         Argument("press", list, optional=False, doc=doc_press),
         Argument("trj_freq", int, optional=False, doc=doc_trj_freq),
         Argument("nsteps", int, optional=False, doc=doc_nsteps),
-        Argument("ensembles", str, optional=False, doc=doc_ensembles),
+        Argument("ensemble", str, optional=False, doc=doc_ensemble),
         Argument("neidelay", int, optional=True, doc=doc_neidelay),
         Argument("taut", float, optional=True, doc=doc_taut),
         Argument("taup", float, optional=True, doc=doc_taup),