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

…or in ESS diagnostics
ReactionMechanismGenerator · Jun 3, 2019 · 7e3cc3b · 7e3cc3b
1 parent f24421a
commit 7e3cc3b
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Showing 2 changed files with 8 additions and 67 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
@@ -2,75 +2,14 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Using Theano backend.\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "ARC execution initiated on Mon Dec 24 11:35:41 2018\n",
-      "\n",
-      "###############################################################\n",
-      "#                                                             #\n",
-      "#                            ARC                              #\n",
-      "#                                                             #\n",
-      "#   Version: 0.1                                              #\n",
-      "#                                                             #\n",
-      "###############################################################\n",
-      "\n",
-      "Starting project Diagnostics\n",
-      "\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",
-      "\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",
-      "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",
-      "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",
-      "\n",
-      "\n",
-      "ESS diagnostics completed\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "import arc\n",
     "\n",
     "arc0 = arc.ARC(project='Diagnostics')\n",
-    "arc0.determine_remote(diagnostics=True)"
+    "arc0.determine_ess_settings(diagnostics=True)"
    ]
   },
   {
@@ -83,9 +22,9 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "rmg_env",
+   "display_name": "Python 2",
    "language": "python",
-   "name": "rmg_env"
+   "name": "python2"
   },
   "language_info": {
    "codemirror_mode": {
@@ -97,7 +36,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython2",
-   "version": "2.7.15"
+   "version": "2.7.16"
   }
  },
  "nbformat": 4,