Merge branch 'tests'

kmlefran · Jan 29, 2024 · 9f38870 · 9f38870
2 parents 7f9dc82 + d20dbb5
commit 9f38870
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Showing 33 changed files with 51,700 additions and 4 deletions.
diff --git a/tests/test_data/chch2.sum b/tests/test_data/chch2.sum
diff --git a/tests/test_data/chch2_atomicfiles/c1.agpviz b/tests/test_data/chch2_atomicfiles/c1.agpviz
diff --git a/tests/test_data/chch2_atomicfiles/c1.inp b/tests/test_data/chch2_atomicfiles/c1.inp
@@ -0,0 +1,15 @@
+ Title Card Required
+C1
+Auto
+Critical Point Data
+  3  0  0
+  1.12142789408879E-15  3.86593846670412E-13  0.00000000000000E+00 C4
+  1.08719208043513E+00  1.91811691284300E+00  0.00000000000000E+00 H2
+ -1.08694361795893E+00  1.91851708650172E+00  0.00000000000000E+00 H3
+0 0
+Options
+Integer  3
+42 1
+48 2
+52 1
+Real  0
diff --git a/tests/test_data/chch2_atomicfiles/c1.int b/tests/test_data/chch2_atomicfiles/c1.int
diff --git a/tests/test_data/chch2_atomicfiles/c4.agpviz b/tests/test_data/chch2_atomicfiles/c4.agpviz
diff --git a/tests/test_data/chch2_atomicfiles/c4.inp b/tests/test_data/chch2_atomicfiles/c4.inp
@@ -0,0 +1,15 @@
+ Title Card Required
+C4
+Auto
+Critical Point Data
+  3  0  0
+  1.12142789408879E-15  3.86593846670412E-13  0.00000000000000E+00 C1
+ -1.08719208043513E+00 -1.91811691284300E+00  0.00000000000000E+00 H5
+  1.08694361795893E+00 -1.91851708650172E+00  0.00000000000000E+00 H6
+0 0
+Options
+Integer  3
+42 1
+48 2
+52 1
+Real  0
diff --git a/tests/test_data/chch2_atomicfiles/c4.int b/tests/test_data/chch2_atomicfiles/c4.int
diff --git a/tests/test_data/chch2_atomicfiles/h2.agpviz b/tests/test_data/chch2_atomicfiles/h2.agpviz
diff --git a/tests/test_data/chch2_atomicfiles/h2.inp b/tests/test_data/chch2_atomicfiles/h2.inp
@@ -0,0 +1,13 @@
+ Title Card Required
+H2
+Auto
+Critical Point Data
+  1  0  0
+  1.08719208043513E+00  1.91811691284300E+00  0.00000000000000E+00 C1
+0 0
+Options
+Integer  3
+42 1
+48 2
+52 1
+Real  0
diff --git a/tests/test_data/chch2_atomicfiles/h2.int b/tests/test_data/chch2_atomicfiles/h2.int
diff --git a/tests/test_data/chch2_atomicfiles/h3.agpviz b/tests/test_data/chch2_atomicfiles/h3.agpviz
diff --git a/tests/test_data/chch2_atomicfiles/h3.inp b/tests/test_data/chch2_atomicfiles/h3.inp
@@ -0,0 +1,13 @@
+ Title Card Required
+H3
+Auto
+Critical Point Data
+  1  0  0
+ -1.08694361795893E+00  1.91851708650172E+00  0.00000000000000E+00 C1
+0 0
+Options
+Integer  3
+42 1
+48 2
+52 1
+Real  0
diff --git a/tests/test_data/chch2_atomicfiles/h3.int b/tests/test_data/chch2_atomicfiles/h3.int
diff --git a/tests/test_data/chch2_atomicfiles/h5.agpviz b/tests/test_data/chch2_atomicfiles/h5.agpviz
diff --git a/tests/test_data/chch2_atomicfiles/h5.inp b/tests/test_data/chch2_atomicfiles/h5.inp
@@ -0,0 +1,13 @@
+ Title Card Required
+H5
+Auto
+Critical Point Data
+  1  0  0
+ -1.08719208043513E+00 -1.91811691284300E+00  0.00000000000000E+00 C4
+0 0
+Options
+Integer  3
+42 1
+48 2
+52 1
+Real  0
diff --git a/tests/test_data/chch2_atomicfiles/h5.int b/tests/test_data/chch2_atomicfiles/h5.int
diff --git a/tests/test_data/chch2_atomicfiles/h6.agpviz b/tests/test_data/chch2_atomicfiles/h6.agpviz
diff --git a/tests/test_data/chch2_atomicfiles/h6.inp b/tests/test_data/chch2_atomicfiles/h6.inp
@@ -0,0 +1,13 @@
+ Title Card Required
+H6
+Auto
+Critical Point Data
+  1  0  0
+  1.08694361795893E+00 -1.91851708650172E+00  0.00000000000000E+00 C4
+0 0
+Options
+Integer  3
+42 1
+48 2
+52 1
+Real  0