Changeset d40189 for tests/Python/AllActions/options.dat

Timestamp:

Apr 23, 2021, 8:31:23 PM (5 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

61cc0f

Parents:

cbbb6a

git-author:

Frederik Heber <frederik.heber@…> (04/28/19 22:01:20)

git-committer:

Frederik Heber <frederik.heber@…> (04/23/21 20:31:23)

Message:

OutputTemperature -> OutputEnergies, SaveTemperature -> SaveEnergies.

• added force and momentum calculation.
• TESTS: adapted test.ekin test file and integration/MolecularDynamics tests.
• DOCU: Adapted userguide for changed action.

File:

• tests/Python/AllActions/options.dat (modified) (1 diff)

tests/Python/AllActions/options.dat

@@ -192 +192 @@
 save_selected_atoms_as_exttypes "test.exttypes"
 save_selected_molecules "testsave.xyz"
-save_temperature        "test.ekin"
+save_energies   "test.ekin"
 scale_box       "0.5 1. 0.9"
 select_atom_by_element  "1"