Changeset 8d56a6 for tests/regression/Options

Timestamp:

Jun 21, 2018, 8:31:25 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.6.1, ChemicalSpaceEvaluator

Children:

d83d64, f5ea10

Parents:

3e334e (diff), 4fc0ea (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'TremoloParser_IncreasedPrecision' into Candidate_v1.6.1

Conflicts:

tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data

Location:

tests/regression/Options

Files:

• DryRun/post/session.py (modified) (1 diff)
• Session/post/complextest.py (modified) (1 diff)
• Session/post/test.py (modified) (1 diff)

tests/regression/Options/DryRun/post/session.py ¶

@@ -2 +2 @@
 # ========================== Stored Session BEGIN ==========================
 pyMoleCuilder.CommandDryRun()
-pyMoleCuilder.WorldInput("hydrogen.xyz")
-pyMoleCuilder.AtomAdd("1", "0,0,0")
+pyMoleCuilder.WorldInput(input="hydrogen.xyz")
+pyMoleCuilder.AtomAdd(add_atom="1", domain_position="0,0,0")
 pyMoleCuilder.SelectionAllAtoms()
-pyMoleCuilder.AtomTranslate("5,5,5", "0")
+pyMoleCuilder.AtomTranslate(position="5,5,5", periodic="0")
 pyMoleCuilder.CommandNoDryRun()
 # =========================== Stored Session END ===========================

tests/regression/Options/Session/post/complextest.py ¶

@@ -1 +1 @@
 import pyMoleCuilder
 # ========================== Stored Session BEGIN ==========================
-pyMoleCuilder.CommandVerbose("2")
-pyMoleCuilder.ParserSetOutputFormats("mpqc tremolo")
-pyMoleCuilder.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
-pyMoleCuilder.WorldChangeBox("20,0,0,20,0,20")
-pyMoleCuilder.AtomAdd("1", "1,1,1")
-pyMoleCuilder.SelectionAtomById("0 0")
+pyMoleCuilder.CommandVerbose(verbose="2")
+pyMoleCuilder.ParserSetOutputFormats(set_output="mpqc tremolo")
+pyMoleCuilder.CommandSetRandomNumbersDistribution(set_random_number_distribution="uniform_int", random_number_distribution_parameters="p=1;")
+pyMoleCuilder.WorldChangeBox(change_box="20,0,0,20,0,20")
+pyMoleCuilder.AtomAdd(add_atom="1", domain_position="1,1,1")
+pyMoleCuilder.SelectionAtomById(select_atom_by_id="0 0")
 pyMoleCuilder.GraphSubgraphDissection()
 pyMoleCuilder.SelectionMoleculeOfAtom()
-pyMoleCuilder.FillRegularGrid("3 3 3", ".5,.5,.5", "1", "0", "0", "0", "0")
+pyMoleCuilder.FillRegularGrid(mesh_size="3 3 3", mesh_offset=".5,.5,.5", min_distance="1", tesselation_radius="0", random_atom_displacement="0", random_molecule_displacement="0", DoRotate="0")
 pyMoleCuilder.CommandVersion()
 # =========================== Stored Session END ===========================

tests/regression/Options/Session/post/test.py ¶

@@ -1 +1 @@
 import pyMoleCuilder
 # ========================== Stored Session BEGIN ==========================
-pyMoleCuilder.CommandVerbose("2")
+pyMoleCuilder.CommandVerbose(verbose="2")
 pyMoleCuilder.CommandVersion()
 # =========================== Stored Session END ===========================