Update the function name in notebook and avoid local server check err…

…or in ESS diagnostics
ReactionMechanismGenerator · Jun 4, 2019 · 942a88d · 942a88d
1 parent f24421a
commit 942a88d
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Showing 2 changed files with 46 additions and 29 deletions.
diff --git a/arc/main.py b/arc/main.py
@@ -885,6 +885,8 @@ def determine_ess_settings(self, diagnostics=False):
         # look for ESS on remote servers ARC has access to
         logging.info('\n\nMapping servers...\n')
         for server in servers.keys():
+            if server == 'local':
+                continue
             if diagnostics:
                 logging.info('\nTrying {0}'.format(server))
             ssh = SSHClient(server)

diff --git a/ipython/ARC ESS diagnostics.ipynb b/ipython/ARC ESS diagnostics.ipynb
@@ -16,61 +16,76 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "ARC execution initiated on Mon Dec 24 11:35:41 2018\n",
+      "ARC execution initiated on Tue Jun  4 10:43:03 2019\n",
       "\n",
       "###############################################################\n",
       "#                                                             #\n",
+      "#                 Automatic Rate Calculator                   #\n",
       "#                            ARC                              #\n",
       "#                                                             #\n",
-      "#   Version: 0.1                                              #\n",
+      "#   Version: 1.0.0                                            #\n",
       "#                                                             #\n",
       "###############################################################\n",
       "\n",
+      "The current git HEAD for ARC is:\n",
+      "    7e3cc3b3be02b926d33d3fd066ee9c1d60f12b2f\n",
+      "    Mon Jun 3 17:17:32 2019 -0400\n",
+      "\n",
       "Starting project Diagnostics\n",
+      "Using default level b3lyp/6-31+g(d,p) for refined conformer searches (after filtering via force fields)\n",
+      "Using default level b3lyp/6-31+g(d,p) for TS guesses comparison of different methods\n",
+      "Using default level wb97xd/6-311++g(d,p) for geometry optimizations\n",
+      "Using default level wb97xd/6-311++g(d,p) for frequency calculations\n",
+      "Using default level ccsd(t)-f12/cc-pvtz-f12 for single point calculations\n",
+      "Using default level wb97xd/6-311++g(d,p) for rotor scans\n",
+      "\n",
+      "Using the following ESS settings:\n",
+      "{'gaussian': ['pharos']}\n",
       "\n",
+      "Using ccsd(t)-f12/cc-pvtz-f12 as model chemistry for energy corrections in Arkane\n",
       "\n",
-      "Executing QM jobs remotely. Mapping servers...\n",
-      "Using Gaussian on pharos\n",
-      "Using QChem on pharos\n",
-      "Using Molpro on pharos\n",
       "\n",
       "\n",
-      "Using default level b97-d3/6-311+g(d,p) for refined conformer searches (after filtering via force fields)\n",
-      "Using default level wb97x-d3/6-311+g(d,p) for geometry optimizations\n",
-      "Using default level wb97x-d3/6-311+g(d,p) for frequency calculations\n",
-      "Using default level ccsd(t)-f12/cc-pvtz-f12 for single point calculations\n",
-      "Using ccsd(t)-f12/cc-pvtz-f12 as model chemistry for energy corrections in Arkane\n",
-      "Using default level b3lyp/6-311+g(d,p) for rotor scans\n",
+      " ***** Running ESS diagnostics: *****\n",
       "\n",
+      "Found the following ESS on the local machine:\n",
+      "[u'orca']\n",
       "\n",
       "\n",
-      " ***** Runnigng ESS diagnostics: *****\n",
-      "ARC is being excecuted on a PC (did not find \"SSH_CONNECTION\" in the os.environ dictionary\n",
       "\n",
       "\n",
-      "Executing QM jobs remotely. Mapping servers...\n",
+      "Mapping servers...\n",
+      "\n",
+      "\n",
       "Trying pharos\n",
-      "Found Gaussian on pharos: g03=[u'/opt/g03/g03\\n'], g09=[u'/usr/local/EStokTP/exe/g09\\n'], g16=[]\n",
-      "Found QChem on pharos\n",
-      "Found Molpro on pharos\n",
+      "  Found Gaussian on pharos: g03=[], g09=[], g16=[u'/opt/g16/g16\\n']\n",
+      "  Did NOT find QChem on pharos\n",
+      "  Did NOT find Orca on pharos\n",
+      "  Did NOT find Molpro on pharos\n",
+      "\n",
       "Trying rmg\n",
-      "Did NOT find Gaussian on rmg: g03=[], g09=[], g16=[]\n",
-      "Did NOT find QChem on rmg\n",
-      "Did NOT find Molpro on rmg\n",
-      "Using Gaussian on pharos\n",
-      "Using QChem on pharos\n",
-      "Using Molpro on pharos\n",
+      "  Found Gaussian on rmg: g03=[], g09=[], g16=[u'/opt/g16/g16\\n']\n",
+      "  Did NOT find QChem on rmg\n",
+      "  Found Orca on rmg\n",
+      "  Did NOT find Molpro on rmg\n",
+      "\n",
+      "\n",
+      "\n",
+      "Using Gaussian on ['pharos', 'rmg']\n",
+      "Using QChem on []\n",
+      "Using Orca on [u'local', 'rmg']\n",
+      "Using Molpro on []\n",
       "\n",
       "\n",
-      "ESS diagnostics completed\n"
+      "ESS diagnostics completed (elapsed time: 00:00:13)\n"
      ]
     }
    ],
    "source": [
     "import arc\n",
     "\n",
     "arc0 = arc.ARC(project='Diagnostics')\n",
-    "arc0.determine_remote(diagnostics=True)"
+    "arc0.determine_ess_settings(diagnostics=True)"
    ]
   },
   {
@@ -83,9 +98,9 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "rmg_env",
+   "display_name": "Python 2",
    "language": "python",
-   "name": "rmg_env"
+   "name": "python2"
   },
   "language_info": {
    "codemirror_mode": {
@@ -97,7 +112,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython2",
-   "version": "2.7.15"
+   "version": "2.7.16"
   }
  },
  "nbformat": 4,