Updated the cache

cyllab · Sep 1, 2024 · 3890dca · 3890dca
1 parent aa5f3e9
commit 3890dca
Show file tree

Hide file tree

Showing 265 changed files with 41,764 additions and 118,551 deletions.
diff --git a/...nd/tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop.input b/...nd/tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop.input
@@ -7,7 +7,7 @@ H    4.64850000   4.16320000   0.87070000
 H    4.64850000   4.16320000  -0.87970000
 H    3.22180000   3.65880000   0.00000000
 *
-%MaxCore 500
 %pal
 nprocs 4
-end
+end
+%MaxCore 500
diff --git a/...tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/calc.inp b/...tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/calc.inp
@@ -6,7 +6,7 @@ H    4.64850000   4.16320000   0.87070000
 H    4.64850000   4.16320000  -0.87970000
 H    3.22180000   3.65880000   0.00000000
 *
-%MaxCore 500
 %pal
 nprocs 4
-end
+end
+%MaxCore 500
diff --git a/...tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/calc.out b/...tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/calc.out
diff --git a/...tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/calc.xyz b/...tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/calc.xyz
@@ -1,7 +1,7 @@
 5
-Coordinates from ORCA-job calc
-  C   4.29200504916837      3.65887644437926     -0.00144411765188
-  H   4.65725854046274      2.62513904189312     -0.00091991536607
-  H   4.65820841660273      4.17709238388749      0.89259908993537
-  H   4.65603109773894      4.17401314458210     -0.89831448556722
-  H   3.19559689602721      3.65887898525803     -0.00092057135019
+Coordinates from ORCA-job calc E -40.450280302396
+  C           4.29208907607460      3.65881694413442     -0.00162983635572
+  H           4.65708846005435      2.62497904944789     -0.00079021284093
+  H           4.65818955728825      4.17717645136266      0.89252177813320
+  H           4.65615611382847      4.17429152110898     -0.89831587408201
+  H           3.19557679275433      3.65873603394604     -0.00078585485454
diff --git a/...s/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/calc_trj.xyz b/...s/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/calc_trj.xyz
@@ -1,21 +1,28 @@
 5
-Coordinates from ORCA-job calc E -40.448476043880
+Coordinates from ORCA-job calc E -40.448476044995
   C       4.291800      3.658800      0.000000
   H       4.648500      2.650000      0.000000
   H       4.648500      4.163200      0.870700
   H       4.648500      4.163200     -0.879700
   H       3.221800      3.658800      0.000000
 5
-Coordinates from ORCA-job calc E -40.450279169911
-  C       4.291947      3.658946     -0.001181
-  H       4.657211      2.625627     -0.001053
-  H       4.658078      4.176851      0.892296
-  H       4.655784      4.173615     -0.898003
-  H       3.196079      3.658962     -0.001058
+Coordinates from ORCA-job calc E -40.450279187832
+  C       4.291963      3.658932     -0.001178
+  H       4.657157      2.625623     -0.001055
+  H       4.658093      4.176883      0.892279
+  H       4.655799      4.173646     -0.897986
+  H       3.196088      3.658916     -0.001059
 5
-Coordinates from ORCA-job calc E -40.450280166268
-  C       4.292005      3.658876     -0.001444
-  H       4.657259      2.625139     -0.000920
-  H       4.658208      4.177092      0.892599
-  H       4.656031      4.174013     -0.898314
-  H       3.195597      3.658879     -0.000921
+Coordinates from ORCA-job calc E -40.450280184383
+  C       4.292038      3.658864     -0.001442
+  H       4.657170      2.625118     -0.000922
+  H       4.658231      4.177149      0.892576
+  H       4.656053      4.174066     -0.898290
+  H       3.195607      3.658804     -0.000922
+5
+Coordinates from ORCA-job calc E -40.450280302396
+  C       4.292089      3.658817     -0.001630
+  H       4.657088      2.624979     -0.000790
+  H       4.658190      4.177176      0.892522
+  H       4.656156      4.174292     -0.898316
+  H       3.195577      3.658736     -0.000786
diff --git a/...d/tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/in.xyz b/...d/tests/cache/frontend.test_calculations.OrcaCalculationTests.test_DFT_default_pop/in.xyz
diff --git a/...lculationTests.test_freeze_angle_SE.input → ...lculationTests.test_freeze_angle_SE.input b/...lculationTests.test_freeze_angle_SE.input → ...lculationTests.test_freeze_angle_SE.input
@@ -7,11 +7,12 @@ H    4.64850000   4.16320000   0.87070000
 H    4.64850000   4.16320000  -0.87970000
 H    3.22180000   3.65880000   0.00000000
 *
-%geom Constraints
+%geom
+Constraints
 { A 0 1 2 C }
 end
 end
-%MaxCore 2000
 %pal
 nprocs 1
-end
+end
+%MaxCore 2000
diff --git a/...lationTests.test_freeze_angle_SE/calc.inp → ...lationTests.test_freeze_angle_SE/calc.inp b/...lationTests.test_freeze_angle_SE/calc.inp → ...lationTests.test_freeze_angle_SE/calc.inp
@@ -6,11 +6,12 @@ H    4.64850000   4.16320000   0.87070000
 H    4.64850000   4.16320000  -0.87970000
 H    3.22180000   3.65880000   0.00000000
 *
-%geom Constraints
+%geom
+Constraints
 { A 0 1 2 C }
 end
 end
-%MaxCore 2000
 %pal
 nprocs 1
-end
+end
+%MaxCore 2000