From d52cb1f310fc840265aa2e4e1de4e559eb3f3b4b Mon Sep 17 00:00:00 2001 From: Jacob Toney Date: Wed, 30 Oct 2024 15:58:06 -0400 Subject: [PATCH 1/3] disabled max_resub --- jobmanager/io/io.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/jobmanager/io/io.py b/jobmanager/io/io.py index 853277f..e6de229 100644 --- a/jobmanager/io/io.py +++ b/jobmanager/io/io.py @@ -595,8 +595,8 @@ def strip_new_line(string): # If global settings not specified, choose defaults: if (not max_jobs) and isinstance(max_jobs, bool): max_jobs = 50 - if not max_resub: - max_resub = 5 + # if not max_resub: + # max_resub = 5 if not levela: levela = 0.25 if not levelb: From 6e64a5e79526a78fa80e90b6981bfc4d1020b1df Mon Sep 17 00:00:00 2001 From: aarongarrison Date: Thu, 31 Oct 2024 14:36:18 -0400 Subject: [PATCH 2/3] adding supercloud to machines for kill_jobs --- jobmanager/resub.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/jobmanager/resub.py b/jobmanager/resub.py index 7acb1d6..20a05f2 100755 --- a/jobmanager/resub.py +++ b/jobmanager/resub.py @@ -39,7 +39,7 @@ def kill_jobs(kill_names, message1='Killing job: ', message2=' early'): print(message1 + name + message2) if machine in ['gibraltar']: tools.call_bash('qdel ' + str(id_)) - elif machine in ['comet', 'bridges','expanse']: + elif machine in ['supercloud', 'comet', 'bridges','expanse']: tools.call_bash('scancel '+str(id_)) else: raise ValueError('Sardines.') From e74005669cfaf3d8e8a0c14e32f1b49d7e72dab8 Mon Sep 17 00:00:00 2001 From: Jacob Toney Date: Wed, 20 Nov 2024 11:59:36 -0500 Subject: [PATCH 3/3] fixed results_dict to include terminated and no_scf keys to fix behavior on non-populated output files --- jobmanager/io/io.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/jobmanager/io/io.py b/jobmanager/io/io.py index e6de229..2254204 100644 --- a/jobmanager/io/io.py +++ b/jobmanager/io/io.py @@ -97,7 +97,8 @@ def read_outfile(outfile_path, short_ouput=False, long_output=True): 'finished': False, 'min_energy': None, 'scf_error': False, 'thermo_grad_error': False, 'solvation_energy': None, 'optimization_cycles': None, 'thermo_vib_energy': None, 'thermo_vib_free_energy': None, 'thermo_suspect': None, - 'orbital_occupation': None, 'oscillating_scf_error': False} + 'orbital_occupation': None, 'oscillating_scf_error': False, + 'terminated': False, 'no_scf': False} return return_dict output_type = ['TeraChem', 'ORCA'][counter]