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fix docs in #286 #308

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wanghan-iapcm merged 1 commit into from
Jun 14, 2022
Merged

fix docs in #286 #308

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3 changes: 2 additions & 1 deletion dpdata/plugins/amber.py
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Original file line number Diff line number Diff line change
Expand Up @@ -68,7 +68,7 @@ def to_system(self, data, fname=None, frame_idx=0, **kwargs):
----------------
**kwargs : dict
valid parameters are:
theory : str, default=dftb3
qm_theory : str, default=dftb3
level of theory. Options includes AM1, RM1, MNDO, PM3-PDDG, MNDO-PDDG,
PM3-CARB1, MNDO/d, AM1/d, PM6, DFTB2, DFTB3
charge : int, default=0
Expand Down Expand Up @@ -96,6 +96,7 @@ class SQMDriver(Driver):
Examples
--------
Use DFTB3 method to calculate potential energy:

>>> labeled_system = system.predict(theory="DFTB3", driver="sqm")
>>> labeled_system['energies'][0]
-15.41111246
Expand Down