From d124ffb8b58456e6f1d75330304695f44ca90b8f Mon Sep 17 00:00:00 2001 From: knc6 Date: Tue, 19 Mar 2024 14:44:50 -0400 Subject: [PATCH] Flake8 fix. --- jarvis/db/figshare.py | 5 ++--- jarvis/tasks/qe/qe.py | 3 +++ 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/jarvis/db/figshare.py b/jarvis/db/figshare.py index 4dd91e65..4e414b28 100644 --- a/jarvis/db/figshare.py +++ b/jarvis/db/figshare.py @@ -207,13 +207,13 @@ def get_db_info(): "Obtaining C2DB dataset 3.5k...", "https://iopscience.iop.org/article/10.1088/2053-1583/aacfc1", ], - #https://doi.org/10.6084/m9.figshare.25256236 + # https://doi.org/10.6084/m9.figshare.25256236 "halide_peroskites": [ "https://figshare.com/ndownloader/files/44619562", "halide_peroskites.json", "Obtaining halide perovskite dataset229...", "https://doi.org/10.1039/D1EE02971A", - ], + ], # https://figshare.com/account/projects/100325/articles/14962356 "hopv": [ "https://ndownloader.figshare.com/files/28814184", @@ -414,7 +414,6 @@ def get_db_info(): "Obtaining supercond. Tc dataset 161...", "https://doi.org/10.1021/acs.nanolett.2c04420", ], - # https://doi.org/10.6084/m9.figshare.23267852 "m3gnet_mpf": [ "https://figshare.com/ndownloader/files/41009036", diff --git a/jarvis/tasks/qe/qe.py b/jarvis/tasks/qe/qe.py index b9326724..83c461f1 100644 --- a/jarvis/tasks/qe/qe.py +++ b/jarvis/tasks/qe/qe.py @@ -1,9 +1,12 @@ """Module to run QE jobs.""" + from jarvis.io.qe.inputs import QEinfile from jarvis.io.qe.outputs import QEout import os from jarvis.db.jsonutils import loadjson, dumpjson import subprocess +from jarvis.core.atoms import Atoms +from jarvis.core.kpoints import Kpoints3D class QEjob(object):