From f5f49078ee3a7f9e3cd07e83c40ce4336033a80b Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Fri, 10 Sep 2021 15:40:49 -0400 Subject: [PATCH] Add more atom fields in numpy_wrapper and correct csforce size --- python/lammps/numpy_wrapper.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py index e883b6e5c5..20ec85d001 100644 --- a/python/lammps/numpy_wrapper.py +++ b/python/lammps/numpy_wrapper.py @@ -92,8 +92,12 @@ class numpy_wrapper: if dim == LAMMPS_AUTODETECT: if dtype in (LAMMPS_INT_2D, LAMMPS_DOUBLE_2D, LAMMPS_INT64_2D): # TODO add other fields - if name in ("x", "v", "f", "omega", "angmom", "torque", "csforce", "vforce"): + if name in ("x", "v", "f", "x0", "omega", "angmom", "torque", "vforce", "vest"): dim = 3 + elif name == "smd_data_9": + dim = 9 + elif name == "smd_stress": + dim = 6 else: dim = 2 else: