Merge pull request #129 from SCM-NV/scripts

Removed leftover QD documentation; updated AMSJob default settings
SCM-NV · Mar 7, 2019 · 8458ff6 · 8458ff6
2 parents b16af31 + 4377d72
commit 8458ff6
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Showing 6 changed files with 5 additions and 222 deletions.
diff --git a/docs/index.rst b/docs/index.rst
@@ -15,7 +15,6 @@ Contents:
    interactive_tutorial
    Further_reading
    documentation
-   qd_manual
 
 
 Indices and tables
@@ -24,4 +23,3 @@ Indices and tables
 * :ref:`genindex`
 * :ref:`modindex`
 * :ref:`search`
-
diff --git a/docs/qd_args.rst b/docs/qd_args.rst
diff --git a/docs/qd_core_ligand.rst b/docs/qd_core_ligand.rst
diff --git a/docs/qd_get_started.rst b/docs/qd_get_started.rst
diff --git a/docs/qd_manual.rst b/docs/qd_manual.rst
diff --git a/src/qmflows/data/templates/geometry.json b/src/qmflows/data/templates/geometry.json
@@ -8,15 +8,17 @@
                 "converge": 1e-6,
                 "iterations": 100},
             "geometry": {"optim": "delocal"} },
-        "ams": {"ams": {"Task": "GeometryOptimization"} },
+        "ams": {"ams": {
+            "Task": "GeometryOptimization"},
+            "GeometryOptimization": {"MaxIterations": 500} },
         "dftb": {
             "task": {"runtype": "GO"},
             "dftb": {"resourcesdir": "DFTB.org/3ob-3-1"} },
         "dirac": {},
         "cp2k" : {
 	    "motion": {
 		"geo_opt" : {"type": "minimization", "optimizer": "bfgs", "max_iter": 500}
-	    }, 
+	    },
           "force_eval": {
               "dft": {
                   "mgrid": {
@@ -49,7 +51,7 @@
               "run_type": "geometry_optimization"
           }
         },
-        
+
         "orca": {
             "method": {
                 "method": "dft",