From ebd826598262ce1887694b008c688f5fd652c7f6 Mon Sep 17 00:00:00 2001 From: Jintao Date: Sat, 12 Oct 2024 22:36:59 +0800 Subject: [PATCH] functional_test --- docs/source/advanced.rst | 3 ++- docs/source/examples.rst | 2 +- functional/functional_test.py | 3 ++- 3 files changed, 5 insertions(+), 3 deletions(-) diff --git a/docs/source/advanced.rst b/docs/source/advanced.rst index 37c94e1a7a..86953f9b98 100644 --- a/docs/source/advanced.rst +++ b/docs/source/advanced.rst @@ -566,12 +566,13 @@ which could be read as an input in ARC:: input_dict['project'] = 'Demo_project_input_file_from_API' - input_dict['job_types'] = {'conformers': True, + input_dict['job_types'] = {'conf_opt': True, 'opt': True, 'fine': True, 'freq': True, 'sp': True, 'rotors': True, + 'conf_sp': False, 'orbitals': False, 'lennard_jones': False, } diff --git a/docs/source/examples.rst b/docs/source/examples.rst index 5e9538dccf..86899a99cb 100644 --- a/docs/source/examples.rst +++ b/docs/source/examples.rst @@ -126,7 +126,7 @@ The same example as above ran via the API (e.g., in `Jupyter notebooks`__) would arc = ARC(project='arc_demo_1', ess_settings={'gaussian': ['local', 'server1'], 'molpro': 'server1', 'qchem': 'server2'}, - job_types={'rotors': True, 'conformers': True, 'fine': True, 'freq': True, 'opt': True, sp: True}, + job_types={'rotors': True, 'conf_opt': True, 'conf_sp': True, 'fine': True, 'freq': True, 'opt': True, sp: True}, max_job_time=24, level_of_theory='CCSD(T)-F12/cc-pVTZ-F12//wb97xd/def2tzvp', scan_level='wb97xd/def2tzvp', diff --git a/functional/functional_test.py b/functional/functional_test.py index a69ec7029f..8624d4e8cf 100644 --- a/functional/functional_test.py +++ b/functional/functional_test.py @@ -31,11 +31,12 @@ def setUpClass(cls): cls.maxDiff = None cls.has_settings = False - cls.job_types = {'conformers': True, + cls.job_types = {'conf_opt': True, 'opt': True, 'fine_grid': False, 'freq': True, 'sp': True, + 'conf_sp': False, 'rotors': False, 'irc': False, }