From f9b6beb117eb30624686977c62547e598af4f6b0 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Thu, 28 Apr 2022 16:01:27 -0400 Subject: [PATCH] add free_energy to ase calculator Fix #1666. --- deepmd/calculator.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/deepmd/calculator.py b/deepmd/calculator.py index 25dc7fd5ee..60b22b868a 100644 --- a/deepmd/calculator.py +++ b/deepmd/calculator.py @@ -54,7 +54,7 @@ class DP(Calculator): """ name = "DP" - implemented_properties = ["energy", "forces", "virial", "stress"] + implemented_properties = ["energy", "free_energy", "forces", "virial", "stress"] def __init__( self, @@ -102,6 +102,8 @@ def calculate( atype = [self.type_dict[k] for k in symbols] e, f, v = self.dp.eval(coords=coord, cells=cell, atom_types=atype) self.results['energy'] = e[0][0] + # see https://gitlab.com/ase/ase/-/merge_requests/2485 + self.results['free_energy'] = e[0][0] self.results['forces'] = f[0] self.results['virial'] = v[0].reshape(3, 3)