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SCM-NV · Mar 5, 2025 · b639f16 · b639f16
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Showing 3 changed files with 7 additions and 8 deletions.
diff --git a/doc/source/examples/NumGrad/NumGrad.ipynb.rst b/doc/source/examples/NumGrad/NumGrad.ipynb.rst
@@ -104,7 +104,7 @@ Print results
    print("Analytical Gradients, hartree/angstrom:")
    print(analytical_gradients)
    print("Error Gradients, hartree/angstrom:")
-   print(numerical_gradients- analytical_gradients)
+   print(numerical_gradients - analytical_gradients)
 
 ::
 

diff --git a/examples/NumGrad/NumGrad.ipynb b/examples/NumGrad/NumGrad.ipynb
@@ -29,7 +29,7 @@
     "from scm.plams import config, JobRunner, AMSJob, Settings, AMSResults, Units, init\n",
     "\n",
     "# this line is not required in AMS2025+\n",
-    "init()\n"
+    "init()"
    ]
   },
   {
@@ -47,7 +47,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "config.default_jobrunner = JobRunner(parallel=True, maxjobs=multiprocessing.cpu_count())\n"
+    "config.default_jobrunner = JobRunner(parallel=True, maxjobs=multiprocessing.cpu_count())"
    ]
   },
   {
@@ -77,7 +77,7 @@
     "  End\n",
     "End\n",
     "\"\"\"\n",
-    ").molecule[\"\"]\n"
+    ").molecule[\"\"]"
    ]
   },
   {
@@ -259,7 +259,7 @@
     "s_analytical = s.copy()\n",
     "s_analytical.input.AMS.Properties.Gradients = \"Yes\"\n",
     "analytical_job = AMSJob(name=\"analytical\", molecule=mol, settings=s_analytical)\n",
-    "analytical_job.run()\n"
+    "analytical_job.run()"
    ]
   },
   {
@@ -312,7 +312,7 @@
     "print(\"Analytical Gradients, hartree/angstrom:\")\n",
     "print(analytical_gradients)\n",
     "print(\"Error Gradients, hartree/angstrom:\")\n",
-    "print(numerical_gradients- analytical_gradients)\n"
+    "print(numerical_gradients - analytical_gradients)"
    ]
   }
  ],

diff --git a/examples/NumGrad/NumGrad.py b/examples/NumGrad/NumGrad.py
@@ -63,5 +63,4 @@
 print("Analytical Gradients, hartree/angstrom:")
 print(analytical_gradients)
 print("Error Gradients, hartree/angstrom:")
-print(numerical_gradients- analytical_gradients)
-
+print(numerical_gradients - analytical_gradients)