From feb1a46df6b9aebacf4d01aa4f06091275b60c71 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Mon, 25 Dec 2023 19:48:24 +0100 Subject: [PATCH] use OrderedDict --- atomistics/workflows/elastic/helper.py | 4 +++- atomistics/workflows/elastic/workflow.py | 5 ++--- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/atomistics/workflows/elastic/helper.py b/atomistics/workflows/elastic/helper.py index e90c7338..fa0e803d 100644 --- a/atomistics/workflows/elastic/helper.py +++ b/atomistics/workflows/elastic/helper.py @@ -1,3 +1,5 @@ +from collections import OrderedDict + import numpy as np import scipy.constants @@ -29,7 +31,7 @@ def generate_structures_helper( "epss": epss, } - structure_dict = {} + structure_dict = OrderedDict() if 0.0 in epss: structure_dict[zero_strain_job_name] = structure.copy() diff --git a/atomistics/workflows/elastic/workflow.py b/atomistics/workflows/elastic/workflow.py index 513a45ed..ae83c465 100644 --- a/atomistics/workflows/elastic/workflow.py +++ b/atomistics/workflows/elastic/workflow.py @@ -1,4 +1,3 @@ -from collections import OrderedDict import numpy as np from atomistics.shared.output import OutputElastic @@ -39,8 +38,8 @@ def __init__( self.eps_range = eps_range self.sqrt_eta = sqrt_eta self.fit_order = fit_order - self._data = OrderedDict() - self._structure_dict = OrderedDict() + self._data = dict() + self._structure_dict = dict() self.Lag_strain_list = [] self.epss = np.array([]) self.zero_strain_job_name = "s_e_0"