From c3dbb0532312d7e307141dbb20b130a1c461e30d Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 13 Jun 2022 19:32:52 -0400 Subject: [PATCH] fix docs in #286 fix a small typo in docs --- dpdata/plugins/amber.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/dpdata/plugins/amber.py b/dpdata/plugins/amber.py index d2a13c5bf..f9580f2fd 100644 --- a/dpdata/plugins/amber.py +++ b/dpdata/plugins/amber.py @@ -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 @@ -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