ase interface for Quantum Espresso
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Dr. Stefan Ringe
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Latest commit 2f80ff0 Aug 30, 2018
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c-src espfilter fixed Sep 23, 2013
COPYING cubecutperiodic tool added, which removes periodic image planes at th… Aug 17, 2013
Makefile added git version to __init__.py via Makefile. small README.md update Aug 31, 2013
README.md README.md Aug 31, 2013
__init__.py removed comment Aug 30, 2018
atomic_configs.py cubecutperiodic tool added, which removes periodic image planes at th… Aug 17, 2013
constants.py cubecutperiodic tool added, which removes periodic image planes at th… Aug 17, 2013
espsite.py merge Aug 8, 2018
espsite.py.example.PBSfifompich2 Comments to all user-called methods added. Sep 3, 2013
espsite.py.example.PBSstdinopenmpi Update espsite.py.example.PBSstdinopenmpi Feb 21, 2016
espsite.py.example.SLURMsherlock placeholder and slurm example espsite.py added Jul 28, 2015
espsite.py.example.suncatfifo Comments to all user-called methods added. Sep 3, 2013
espsite.py.example.suncatstdin Comments to all user-called methods added. Sep 3, 2013
multiespresso.py Use KohnShamConvergenceError error handler Mar 14, 2016
pwlog2trajectory pwlog2trajectory compatibility with ase-3.14.1 Dec 13, 2017
setup.py cubecutperiodic tool added, which removes periodic image planes at th… Aug 17, 2013
subdirs.py remove .hub files alongside .wfc files Sep 7, 2013
utils.py most of pw.x input parameter added (automatically) Jan 27, 2015
vibespresso.py Comments to all user-called methods added. Sep 3, 2013
worldstub.py cubecutperiodic tool added, which removes periodic image planes at th… Aug 17, 2013

README.md