From 62c1acd450ded696b8e231b3a057b707c7b7a9f4 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Fri, 28 Jun 2024 13:00:32 -0400 Subject: [PATCH] Added energy and forces to properties * Added ability to get the energy and forces from single point calculations to supprt e.g. energy scans. * Fixed issue with assigning atoms types if they have not been assigned but are None * Updated for change in the order of units in the new version of pint * Improved analsys based on the output file. --- HISTORY.rst | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/HISTORY.rst b/HISTORY.rst index ddafba3..79cd826 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -1,6 +1,13 @@ ======= History ======= +2024.6.28 -- Added energy and forces to properties + * Added ability to get the energy and forces from single point calculations to supprt + e.g. energy scans. + * Fixed issue with assigning atoms types if they have not been assigned but are None + * Updated for change in the order of units in the new version of pint + * Improved analsys based on the output file. + 2024.3.22 -- Corrected issue with e.g. heat flux calculations * Corrected an issue running LAMMPS via Python, intorduced in the new scheme for executing. It ignored parallelism.