From f7f552488bed65b2978cfcbd27311ddb60d62ee0 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 24 Sep 2023 08:20:04 +0200 Subject: [PATCH] Removing unnecessary reader_ams --- TCutility/results/adf.py | 3 +-- TCutility/results/dftb.py | 1 - 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/TCutility/results/adf.py b/TCutility/results/adf.py index b0b46220..e2b1f567 100644 --- a/TCutility/results/adf.py +++ b/TCutility/results/adf.py @@ -25,12 +25,11 @@ def get_calc_settings(info: Result) -> Result: assert 'adf.rkf' in info.files, f'Missing adf.rkf file, [{", ".join([": ".join(item) for item in info.files.items()])}]' reader_adf = cache.get(info.files['adf.rkf']) - reader_ams = cache.get(info.files['ams.rkf']) ret = Result() # set the calculation task at a higher level ret.task = info.input.task - + # determine if calculation used relativistic corrections # if it did, variable 'escale' will be present in 'SFOs' # if it didnt, only variable 'energy' will be present diff --git a/TCutility/results/dftb.py b/TCutility/results/dftb.py index a9d7e884..1b189932 100644 --- a/TCutility/results/dftb.py +++ b/TCutility/results/dftb.py @@ -10,7 +10,6 @@ def get_calc_settings(info: Result) -> Result: assert 'dftb.rkf' in info.files, f'Missing dftb.rkf file, [{", ".join([": ".join(item) for item in info.files.items()])}]' reader_dftb = cache.get(info.files['dftb.rkf']) - reader_ams = cache.get(info.files['ams.rkf']) ret = Result() # set the calculation task at a higher level