Update validation test (#126)

.github/workflows/build.yml

@@ -227,7 +227,7 @@ jobs:
 
     - name: Upload coverage report
       if: ${{ matrix.build-type == 'coverage' }}
-      uses: codecov/codecov-action@v4
+      uses: codecov/codecov-action@v5
 
 
   python:

.gitignore

@@ -34,3 +34,7 @@
 # Directories
 /build*/
 /_*/
+
+# Outputs
+.EDISP
+.CPC

test/validation/16-db-d3-bj.json

@@ -1,4 +1,13 @@
 {
-  "version":  "0.4.2",
-  "energy":    -7.5851998023687944E-02
+  "version":  "1.2.1",
+  "energy":    -7.5474602132487828E-02,
+  "damping parameters": {
+    "damping": "rational",
+    "s6":  1.0000000000000000E+00,
+    "s8":  2.1166999999999998E+00,
+    "s9":  1.0000000000000000E+00,
+    "a1":  1.9860000000000000E-01,
+    "a2":  5.3875000000000002E+00,
+    "alp":  1.4000000000000000E+01
+  }
 }

test/validation/18-db-d3-bjm.json

@@ -1,4 +1,13 @@
 {
-  "version":  "0.4.2",
-  "energy":    -7.0590046232372944E-02
+  "version":  "1.2.1",
+  "energy":    -7.0407406164846739E-02,
+  "damping parameters": {
+    "damping": "rational",
+    "s6":  1.0000000000000000E+00,
+    "s8":  1.8750070000000001E+00,
+    "s9":  1.0000000000000000E+00,
+    "a1":  4.4848600000000000E-01,
+    "a2":  3.6106790000000002E+00,
+    "alp":  1.4000000000000000E+01
+  }
 }

test/validation/19-db-d3-zerom.json

@@ -1,4 +1,14 @@
 {
-  "version":  "0.4.2",
-  "energy":    -1.8797304944424987E-02
+  "version":  "1.2.1",
+  "energy":    -1.8667013017417262E-02,
+  "damping parameters": {
+    "damping": "mzero",
+    "s6":  6.4000000000000001E-01,
+    "s8":  7.1754300000000004E-01,
+    "s9":  1.0000000000000000E+00,
+    "rs6":  1.3131340000000000E+00,
+    "rs8":  1.0000000000000000E+00,
+    "alp":  1.4000000000000000E+01,
+    "bet":  1.6035000000000001E-02
+  }
 }

test/validation/20-db-d3-op.json

@@ -1,4 +1,14 @@
 {
-  "version":  "0.4.2",
-  "energy":    -1.5747159263772851E-02
+  "version":  "1.2.1",
+  "energy":    -1.5521531426306081E-02,
+  "damping parameters": {
+    "damping": "optimizedpower",
+    "s6":  1.0000000000000000E+00,
+    "s8":  9.0742999999999996E-01,
+    "s9":  1.0000000000000000E+00,
+    "a1":  6.9999999999999996E-01,
+    "a2":  4.0000000000000000E+00,
+    "alp":  1.4000000000000000E+01,
+    "bet":  2.0000000000000000E+00
+  }
 }

test/validation/tester.py

@@ -8,14 +8,51 @@
 """
 
 try:
-    import subprocess, sys, json, os, pytest
+    import subprocess, sys, json, os
 except ImportError:
     exit(77)
 
 if len(sys.argv) < 4:
     raise RuntimeError("Requires at least four arguments")
 
-thr = 1.0e-9
+
+class approx:
+    def __init__(self, value, abs):
+        self.value = value
+        self.abs = abs
+        self.log = []
+
+    def __eq__(self, other):
+        def compare(a, b, ctx):
+            if isinstance(a, list) and isinstance(b, list):
+                return all(compare(x, y, f"{ctx}[{idx}]") for idx, (x, y) in enumerate(zip(a, b)))
+
+            if isinstance(a, dict) and isinstance(b, dict):
+                try:
+                    return all(compare(a[k], b[k], f"{ctx}[{k}]") for k in a.keys())
+                except KeyError as e:
+                    self.log.append(f"{ctx}: Missing key {e} in dictionary")
+                    return False
+
+            if isinstance(a, (int, float)) and isinstance(b, (int, float)):
+                stat = abs(a - b) < self.abs
+                if not stat:
+                    self.log.append(f"{ctx}: {a} != {b} (diff: {abs(a - b)})")
+                return stat
+
+            stat = a == b
+            if not stat:
+                self.log.append(f"{ctx}: {a} != {b}")
+            return stat
+
+        stat = compare(self.value, other, "")
+        if not stat:
+            print("\n".join(self.log))
+
+        return stat
+
+
+thr = 1.0e-6
 prog = sys.argv[1]
 outp = sys.argv[2]
 with open(sys.argv[3]) as fd:
@@ -38,7 +75,4 @@
 with open(os.path.basename(outp)) as f:
     res = json.load(f)
 
-for key in ref:
-    if key not in res:
-        raise RuntimeError("Missing '" + key + "' entry in results")
-    assert pytest.approx(res[key], abs=thr) == ref[key]
+assert approx(ref, abs=thr) == res