Parsing energies from gen_scfman module in Qchem 5 (materialsproject#818

) * .eggs/ added * energy parser for gen_scfman module * energy parsing added for the gen_scfman module in qchem 5
marcoesters · Aug 31, 2017 · d00a30f · d00a30f
1 parent 0411f02
commit d00a30f
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Showing 4 changed files with 3,139 additions and 4 deletions.
diff --git a/.gitignore b/.gitignore
@@ -22,6 +22,6 @@ setuptools*
 .ipynb_checkpoints
 .cache
 .tox
-
+.eggs/
 gulptmp_4_1
 .coverage
diff --git a/pymatgen/io/qchem.py b/pymatgen/io/qchem.py
@@ -1612,6 +1612,7 @@ def _parse_job(cls, output):
         homo_lumo = []
         bsse = None
         hiershfiled_pop = False
+        gen_scfman = False
         for line in output.split("\n"):
             for ep, message in error_defs:
                 if ep.search(line):
@@ -1653,6 +1654,11 @@ def _parse_job(cls, output):
                 if "SCF time:  CPU" in line:
                     parse_scf_iter = False
                     continue
+                if 'Convergence criterion met' in line and gen_scfman:
+                    scf_successful = True
+                    name = "GEN_SCFMAN"
+                    energy = Energy(float(line.split()[1]), "Ha").to("eV")
+                    energies.append(tuple([name, energy]))
                 if 'Convergence criterion met' in line:
                     scf_successful = True
                 m = scf_iter_pattern.search(line)
@@ -1832,11 +1838,11 @@ def _parse_job(cls, output):
                 name = None
                 energy = None
                 m = scf_energy_pattern.search(line)
-                if m:
+                if m and not gen_scfman:
                     name = "SCF"
                     energy = Energy(m.group("energy"), "Ha").to("eV")
                 m = corr_energy_pattern.search(line)
-                if m and m.group("name") != "SCF":
+                if m and m.group("name") != "SCF" and not gen_scfman:
                     name = m.group("name")
                     energy = Energy(m.group("energy"), "Ha").to("eV")
                 m = detailed_charge_pattern.search(line)
@@ -1860,6 +1866,8 @@ def _parse_job(cls, output):
                         pop_method = "nbo"
                         parse_nbo_charge = True
                         charges[pop_method] = []
+                if "GEN_SCFMAN: A general SCF calculation manager " in line:
+                    gen_scfman = True
                 if "N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S" in line:
                     nbo_available = True
                 if name and energy:

diff --git a/pymatgen/io/tests/test_qchem.py b/pymatgen/io/tests/test_qchem.py
@@ -1744,7 +1744,18 @@ def test_energy(self):
     "hf_xygjos.qcout": {
         "SCF": -2724.0769973875713,
         "XYGJ-OS": -2726.3447230967517
-    }
+    },
+    "hf_wb97xd_gen_scfman.qcout": {
+        "GEN_SCFMAN": -30051.134375112342,
+        "GEN_SCFMAN": -30051.296918174274,
+        "GEN_SCFMAN": -30051.395763612905,
+        "GEN_SCFMAN": -30051.458839496852,
+        "GEN_SCFMAN": -30051.487970700582,
+        "GEN_SCFMAN": -30051.490764186092,
+        "GEN_SCFMAN": -30051.491278372443,
+        "GEN_SCFMAN": -30051.491359704556,
+        "GEN_SCFMAN": -30051.491369799976
+    } 
 }'''
         ref_energies = json.loads(ref_energies_text)
         parsed_energies = dict()