From 5f02c0d088c0aa263a225872b3eb8b467b6af620 Mon Sep 17 00:00:00 2001 From: kmlefran Date: Tue, 5 Dec 2023 09:25:49 -0500 Subject: [PATCH] docs test --- aiida_aimall/calculations.py | 2 +- aiida_aimall/controllers.py | 3 +-- aiida_aimall/parsers.py | 1 + 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/aiida_aimall/calculations.py b/aiida_aimall/calculations.py index e5ed27e..f91c946 100644 --- a/aiida_aimall/calculations.py +++ b/aiida_aimall/calculations.py @@ -19,7 +19,7 @@ class AimqbCalculation(CalcJob): Template: parameters = AimqbParameters(parameter_dict={"naat": 2, "nproc": 2, "atlaprhocps": True}) file=SinglefileData(io.BytesIO(file_string.encode())) - File can be wfn, wfx or fchk + File can be wfn, wfx or fchk """ diff --git a/aiida_aimall/controllers.py b/aiida_aimall/controllers.py index 8d084eb..8ee9121 100644 --- a/aiida_aimall/controllers.py +++ b/aiida_aimall/controllers.py @@ -9,7 +9,6 @@ from aiida.orm import Dict, Str from aiida.plugins import CalculationFactory, DataFactory, WorkflowFactory from aiida_submission_controller import FromGroupSubmissionController -from pydantic import validator AimqbParameters = DataFactory("aimall") GaussianCalculation = CalculationFactory("gaussianwfx") @@ -23,7 +22,7 @@ class AimReorSubmissionController(FromGroupSubmissionController): parent_group_label: the string of a group label which contains various structures as orm.Str nodes group_label: the string of the group to put the GaussianCalculations in max_concurrent: maximum number of concurrent processes. Expected behaviour is to set to a large number - since we will be submitting to Cedar which will manage + since we will be submitting to Cedar which will manage code_label: label of code, e.g. gaussian@cedar diff --git a/aiida_aimall/parsers.py b/aiida_aimall/parsers.py index f21d9cc..fe27019 100644 --- a/aiida_aimall/parsers.py +++ b/aiida_aimall/parsers.py @@ -138,6 +138,7 @@ class GaussianWFXParser(Parser): Parses default cclib output as 'output_parameters' node and separates final SCF energy as 'energy_ev' and output structure as 'output_structure' (if applicable) + """ def parse(self, **kwargs):