tfrederiksen inelastica issues

tfrederiksen / inelastica

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

https://tfrederiksen.github.io/inelastica

GNU Lesser General Public License v3.0

33 stars 16 forks source link

issues

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[<> -- <>] Buffer Atom format included

#71 ManexAlkorta closed 1 year ago
1
Deprecations and future problems

#70 zerothi opened 1 year ago
1
Using the examples of CO/Cu(111) for STMimage

#69 qiezi00 closed 1 year ago
2
Phase information in EigenChannel scattering wavefunctions

#68 anshugaur opened 2 years ago
22
Using the examples of CO/Cu(111) for STMimage

#67 bookkiy closed 2 years ago
2
Optimizations - fewer matrix multiplications, einsum, and optional noise

#66 jonaslb opened 3 years ago
1
Added ability to use jinja2 templates for pbs scripts

#65 jonaslb closed 3 years ago
1
Simplify M loading and support loading a smaller eph region than device

#64 jonaslb opened 3 years ago
2
Added tile function to geometry, much faster than 'repeteGeom'

#63 jonaslb closed 3 years ago
1
Tutorial for upcoming CECAM school

#62 tfrederiksen closed 3 years ago
4
Device region in Inelastica

#61 krd2020 closed 3 years ago
11
Inelastica installation issue with python3

#60 el-abed closed 4 years ago
18
Inquiry about Eigenchannel script

#59 el-abed closed 4 years ago
10
Inquiry about EigenChannels limitations

#58 el-abed closed 4 years ago
2
XSF file displaying different lattice vectors from RUN.fdf ?

#57 el-abed closed 4 years ago
8
Corrected characteristic length calculation

#56 jonaslb closed 4 years ago
1
failure of installing Inelastica

#55 zhuolingjiang closed 4 years ago
1
SetupOSrun fix for recent siesta versions: TS.S.Save and lua

#54 jonaslb closed 5 years ago
0
Added ability to specify main_fdf instead of forcing RUN.fdf

#53 jonaslb closed 5 years ago
0
Copy ChemicalSpeciesLabel in generated struct-fdfs

#52 jonaslb closed 5 years ago
0
Fixed 'py2' divisions to integer division

#51 jonaslb closed 5 years ago
1
a few questions on "Phonons.py" run

#50 liuzf07 closed 5 years ago
5
local heating in Inelastica

#49 zhikai-zhao closed 5 years ago
5
Add files via upload

#48 gft0965 closed 5 years ago
1
Fix py3 incompatible usage of string module

#47 jonaslb closed 5 years ago
2
travis: trying to fix travis (see sisl for details)

#46 zerothi closed 5 years ago
2
enh: enabled phonon-bandstructure calculation without TSHS files

#45 zerothi closed 6 years ago
1
Use the examples of AuH2

#44 QinglangL closed 6 years ago
9
Relax condition of semi-infinite direction

#43 zerothi opened 6 years ago
0
add dIdV-results directory

#42 eminamitani closed 6 years ago
1
Gr/SiC sample for two different tip positions

#41 eminamitani closed 6 years ago
1
stderr to separate logfile

#40 tfrederiksen closed 6 years ago
0
docs: create example for NEB method

#39 tfrederiksen closed 6 years ago
3
Implement raise errors instead of sys.exit

#38 tfrederiksen opened 6 years ago
2
test of pull request

#37 eminamitani closed 6 years ago
2
maint: enabling build in sub-git directories

#36 zerothi closed 6 years ago
2
Bandstructures with --TSdir option fails if structure contains a smaller unit cell

#35 tfrederiksen opened 6 years ago
0
PyPi or Conda installations

#34 tfrederiksen closed 3 years ago
0
Add example for STM module

#33 tfrederiksen closed 6 years ago
1
Relax condition of atom ordering

#32 tfrederiksen opened 6 years ago
0
Develop testing scheme based on `pytest`

#31 tfrederiksen opened 6 years ago
0
Transport direction in scripts

#30 tfrederiksen opened 6 years ago
0
Documentation updated

#29 tfrederiksen closed 6 years ago
0
Implement argparse in all scripts

#28 tfrederiksen opened 6 years ago
0
docs: add overview of the included scripts?

#27 tfrederiksen closed 6 years ago
1
Bug in findLattice methode at Symmetry module

#26 brandimarte closed 6 years ago
15
Build fail.

#25 brandimarte closed 6 years ago
2
Merge some bug fixes

#24 brandimarte closed 6 years ago
0
Code cleanup.

#23 brandimarte closed 6 years ago
0
Doc

#22 brandimarte closed 6 years ago
0