# This call does not return. psi4.plugin.create_plugin(args['plugin_name'], args['plugin_template']) sys.exit() if args["test"] is not None: if args["test"] not in ['smoke', 'quick', 'full', 'long']: raise KeyError("The test category {} does not exist.".format(args["test"])) nthread = int(args["nthread"]) if nthread == 1: extras = None else: extras = ['-n', str(nthread)] retcode = psi4.test(args["test"], extras=extras) sys.exit(retcode) if not os.path.isfile(args["input"]): raise KeyError("The file %s does not exist." % args["input"]) args["input"] = os.path.normpath(args["input"]) # Setup outfile if args["append"] is None: args["append"] = False if args["output"] != "stdout": psi4.core.set_output_file(args["output"], args["append"]) # Set a few options if args["prefix"] is not None: psi4.core.set_psi_file_prefix(args["prefix"])
# This call does not return. psi4.pluginutil.create_plugin(args['plugin_name'], args['plugin_template']) sys.exit() if args["test"] is not None: if args["test"] not in ['smoke', 'quick', 'full', 'long']: raise KeyError("The test category {} does not exist.".format( args["test"])) nthread = int(args["nthread"]) if nthread == 1: extras = None else: extras = ['-n', str(nthread)] retcode = psi4.test(args["test"], extras=extras) sys.exit(retcode) if not os.path.isfile(args["input"]): raise KeyError("The file %s does not exist." % args["input"]) args["input"] = os.path.normpath(args["input"]) # Setup scratch_messy _clean_functions = [psi4.core.clean, psi4.extras.clean_numpy_files] # Setup outfile if args["append"] is None: args["append"] = False if (args["output"] != "stdout") and (args["qcschema"] is False): psi4.core.set_output_file(args["output"], args["append"])
raise KeyError( "Please specify a '--plugin-name' for your plugin template!") if args['plugin_name']: # Set the flag if not args['plugin_template']: args['plugin_template'] = 'basic' # This call does not return. psi4.plugin.create_plugin(args['plugin_name'], args['plugin_template']) sys.exit() if args["test"]: psi4.test() sys.exit() if not os.path.isfile(args["input"]): raise KeyError("The file %s does not exist." % args["input"]) args["input"] = os.path.normpath(args["input"]) # Setup outfile if args["append"] is None: args["append"] = False if args["output"] != "stdout": psi4.core.set_output_file(args["output"], args["append"]) # Set a few options if args["prefix"] is not None: psi4.core.set_psi_file_prefix(args["prefix"])
raise KeyError( "Please specify a '--plugin-name' for your plugin template!") if args['plugin_name']: # Set the flag if not args['plugin_template']: args['plugin_template'] = 'basic' # This call does not return. psi4.plugin.create_plugin(args['plugin_name'], args['plugin_template']) sys.exit() if args["test"]: retcode = psi4.test('smoke') sys.exit(retcode) if not os.path.isfile(args["input"]): raise KeyError("The file %s does not exist." % args["input"]) args["input"] = os.path.normpath(args["input"]) # Setup outfile if args["append"] is None: args["append"] = False if args["output"] != "stdout": psi4.core.set_output_file(args["output"], args["append"]) # Set a few options if args["prefix"] is not None: psi4.core.set_psi_file_prefix(args["prefix"])
raise KeyError("Please specify a '--plugin-name' for your plugin template!") if args['plugin_name']: # Set the flag if not args['plugin_template']: args['plugin_template'] = 'basic' # This call does not return. psi4.plugin.create_plugin(args['plugin_name'], args['plugin_template']) sys.exit() if args["test"]: psi4.test() sys.exit() if not os.path.isfile(args["input"]): raise KeyError("The file %s does not exist." % args["input"]) args["input"] = os.path.normpath(args["input"]) # Setup outfile if args["append"] is None: args["append"] = False if args["output"] != "stdout": psi4.core.set_output_file(args["output"], args["append"]) # Set a few options if args["prefix"] is not None: psi4.core.set_psi_file_prefix(args["prefix"])
raise KeyError( "Please specify a '--plugin-name' for your plugin template!") if args['plugin_name']: # Set the flag if not args['plugin_template']: args['plugin_template'] = 'basic' # This call does not return. psi4.plugin.create_plugin(args['plugin_name'], args['plugin_template']) sys.exit() if args["test"]: psi4.test('smoke') sys.exit() if not os.path.isfile(args["input"]): raise KeyError("The file %s does not exist." % args["input"]) args["input"] = os.path.normpath(args["input"]) # Setup outfile if args["append"] is None: args["append"] = False if args["output"] != "stdout": psi4.core.set_output_file(args["output"], args["append"]) # Set a few options if args["prefix"] is not None: psi4.core.set_psi_file_prefix(args["prefix"])