tfrederiksen/inelastica
Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
PythonLGPL-3.0
Issues
- 1
Deprecations and future problems
#70 opened by zerothi - 2
Using the examples of CO/Cu(111) for STMimage
#69 opened by qiezi00 - 22
- 2
Using the examples of CO/Cu(111) for STMimage
#67 opened by bookkiy - 9
Use the examples of AuH2
#44 opened by QinglangL - 0
Python 3 installation support
#5 opened by zerothi - 6
Python 3 support
#4 opened by zerothi - 0
PyPi or Conda installations
#34 opened by tfrederiksen - 0
Transport direction in scripts
#30 opened by tfrederiksen - 11
Device region in Inelastica
#61 opened by krd2020 - 18
Inelastica installation issue with python3
#60 opened by el-abed - 10
Inquiry about Eigenchannel script
#59 opened by el-abed - 2
Inquiry about EigenChannels limitations
#58 opened by el-abed - 8
- 1
failure of installing Inelastica
#55 opened by zhuolingjiang - 5
local heating in Inelastica
#49 opened by zhikai-zhao - 5
a few questions on "Phonons.py" run
#50 opened by liuzf07 - 3
docs: create example for NEB method
#39 opened by tfrederiksen - 1
Add example for STM module
#33 opened by tfrederiksen - 0
stderr to separate logfile
#40 opened by tfrederiksen - 0
Relax condition of semi-infinite direction
#43 opened by zerothi - 2
Implement raise errors instead of sys.exit
#38 opened by tfrederiksen - 15
Bug in findLattice methode at Symmetry module
#26 opened by brandimarte - 0
Bandstructures with --TSdir option fails if structure contains a smaller unit cell
#35 opened by tfrederiksen - 0
Relax condition of atom ordering
#32 opened by tfrederiksen - 0
Develop testing scheme based on `pytest`
#31 opened by tfrederiksen - 1
docs: add overview of the included scripts?
#27 opened by tfrederiksen - 0
Implement argparse in all scripts
#28 opened by tfrederiksen - 2
Build fail.
#25 opened by brandimarte - 1
Formatting of gh-pages
#18 opened by tfrederiksen - 1
Create back-port versions?
#16 opened by zerothi - 1
Sphinx indexing.
#14 opened by brandimarte - 1
Release of version v1.2.0?
#7 opened by tfrederiksen - 0
Revision info to logfiles
#11 opened by tfrederiksen - 10
Restructuring of code elements
#6 opened by tfrederiksen - 1
Fix broken function in SiestaIO
#9 opened by tfrederiksen