electronic-structure SIRIUS issues

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

115 stars 40 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

[enhancement] cleanup of tests and unit tests

#1007 toxa81 opened 1 week ago
0
[fix] Fixed bug in direct XML parsing of UPF v2 PPs

#1006 abussy opened 2 weeks ago
1
Fortran: Add default initializers and make member variables private

#1005 fstein93 opened 3 weeks ago
1
[enhancement] smooth initial magnetisation

#1004 toxa81 opened 3 weeks ago
0
wfc extrapolation / MD

#1003 simonpintarelli opened 3 weeks ago
2
Added PP radial grid cutoff as input paramter

#1002 abussy opened 3 weeks ago
1
[enhancement] rework algorithms to search for enu in muffin-tins

#1001 toxa81 closed 4 weeks ago
0
[fix] LDA+U+V

#1000 toxa81 closed 4 weeks ago
0
[fix] count spin index starting from 0

#999 toxa81 closed 1 month ago
0
Remove hard-coded printing of pika bindings

#998 RMeli closed 1 month ago
1
Fix linear solver for metals

#997 gsavva closed 1 month ago
0
[fix] performace of symmetrize_mt_function()

#996 toxa81 closed 1 month ago
1
nlcglib/md-extrapolation changes

#995 simonpintarelli closed 3 weeks ago
0
Is it possible to calculate dense of state by using cp2k+sirius

#994 LM99v opened 1 month ago
1
Add an example how to make a flame graph

#993 simonpintarelli closed 1 month ago
0
cleaned sirius/package.py from spack@develop

#992 simonpintarelli closed 1 month ago
0
[API] Hubbard occupancy matrix

#991 toxa81 closed 2 months ago
0
[api] hubbard occupancy matrix

#990 toxa81 closed 2 months ago
0
fix +intel-oneapi-mkl +sclapack

#989 simonpintarelli closed 2 months ago
1
SIRIUS LR results discrepancies for non-zero q

#988 gsavva closed 1 month ago
4
Fix test32

#987 abussy closed 2 months ago
1
[enhancement] LAPW related tweaks

#986 toxa81 closed 1 month ago
1
Matrix chat

#984 simonpintarelli closed 2 months ago
9
add size check / simplify vec_from_str

#983 simonpintarelli closed 1 month ago
9
[feature] add 3rd derivative to Koelling-Harmon

#982 toxa81 closed 2 months ago
0
Fix sirius_get_wave_functions

#981 gcistaro closed 2 months ago
0
Enable direct reading of UPF version >= 2 PP files

#980 abussy closed 2 months ago
12
[fix] compute free energy

#979 toxa81 closed 2 months ago
1
[update] Licence boilerplate

#978 toxa81 closed 3 months ago
1
[fix] issue warning for bad k-parallelization

#977 toxa81 closed 3 months ago
0
python updates

#976 simonpintarelli closed 1 month ago
2
[enhancement] remove unused variables

#975 toxa81 closed 3 months ago
0
[json.exception.type_error.302] type must be string, but is null

#974 svandenhaute closed 1 month ago
6
Add pika conflict

#973 RMeli closed 3 months ago
2
fix python api (gkvec_cart) / pytest

#972 simonpintarelli closed 4 months ago
0
add a separate target for fortran api

#971 simonpintarelli closed 4 months ago
0
return major,minor version and revision

#970 simonpintarelli closed 4 months ago
1
Add sirius_get_version method to API

#969 oschuett closed 4 months ago
2
Python updates

#968 simonpintarelli closed 4 months ago
0
[enhancement] use strong type for G-vector index

#967 toxa81 closed 4 months ago
0
[enhancement] Produce high-accuracy LAPW+lo species.

#966 toxa81 closed 1 month ago
1
[feature] save magnetisation in JSON output

#965 toxa81 closed 4 months ago
0
[CMake] Intel OneAPI MKL

#964 RMeli closed 4 months ago
0
[fix] missing includes

#963 simonpintarelli closed 4 months ago
2
[update] JSON parser

#962 toxa81 closed 4 months ago
0
SIRIUS timers and `roctrace`

#961 gsavva opened 4 months ago
1
[fix] run generate_api.py

#960 toxa81 closed 5 months ago
0
bump version to 7.5.3

#959 toxa81 closed 5 months ago
0
[API] adding parameter in diagonalize

#958 toxa81 closed 5 months ago
0
[test] vector calculus on periodic funcitons

#957 toxa81 closed 5 months ago
2