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tfrederiksen
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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
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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
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