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electronic-structure
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SIRIUS
Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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[fix] condition to select sequential eigen-solver
#1023
toxa81
closed
2 days ago
0
fix rocm include for rocm v6
#1022
simonpintarelli
closed
4 days ago
1
[enhancement] print UUID
#1021
toxa81
closed
2 days ago
0
[release] SIRIUS v7.6.1
#1019
toxa81
closed
3 weeks ago
0
[WIP] API changes for Julia bindings
#1016
abussy
closed
1 month ago
5
[fix] sirius_add_hubbard_atom_pair API function
#1015
toxa81
closed
2 months ago
0
[feature] print occupation matrix at the end of Density instance
#1014
toxa81
closed
2 months ago
0
State of SIRIUS-enabled hp.x
#1013
gsavva
closed
1 month ago
2
[release] v7.6.0
#1012
toxa81
closed
1 month ago
2
[fix] need to call init_atoms_to_grid_idx() only in magnetic case
#1011
toxa81
closed
2 months ago
1
Fix direct reading of UPF files for tiny floats
#1010
abussy
closed
2 months ago
0
[enhancement] Introduce real_occupation_matrix setting.
#1009
toxa81
closed
2 months ago
1
Add timers for Hubbard symmetrization
#1008
simonpintarelli
closed
2 months ago
4
[enhancement] cleanup of tests and unit tests
#1007
toxa81
closed
2 months ago
1
[fix] Fixed bug in direct XML parsing of UPF v2 PPs
#1006
abussy
closed
2 months ago
2
Fortran: Add default initializers and make member variables private
#1005
fstein93
closed
2 months ago
4
[enhancement] smooth initial magnetisation
#1004
toxa81
closed
2 months ago
2
wfc extrapolation / MD
#1003
simonpintarelli
opened
3 months ago
2
Added PP radial grid cutoff as input paramter
#1002
abussy
closed
2 months ago
2
[enhancement] rework algorithms to search for enu in muffin-tins
#1001
toxa81
closed
4 months ago
0
[fix] LDA+U+V
#1000
toxa81
closed
4 months ago
0
[fix] count spin index starting from 0
#999
toxa81
closed
4 months ago
0
Remove hard-coded printing of pika bindings
#998
RMeli
closed
4 months ago
1
Fix linear solver for metals
#997
gsavva
closed
4 months ago
0
[fix] performace of symmetrize_mt_function()
#996
toxa81
closed
4 months ago
1
nlcglib/md-extrapolation changes
#995
simonpintarelli
closed
3 months ago
0
Is it possible to calculate dense of state by using cp2k+sirius
#994
LM99v
opened
4 months ago
1
Add an example how to make a flame graph
#993
simonpintarelli
closed
5 months ago
0
cleaned sirius/package.py from spack@develop
#992
simonpintarelli
closed
5 months ago
0
[API] Hubbard occupancy matrix
#991
toxa81
closed
5 months ago
0
[api] hubbard occupancy matrix
#990
toxa81
closed
5 months ago
0
fix +intel-oneapi-mkl +sclapack
#989
simonpintarelli
closed
5 months ago
1
SIRIUS LR results discrepancies for non-zero q
#988
gsavva
closed
4 months ago
4
Fix test32
#987
abussy
closed
5 months ago
1
[enhancement] LAPW related tweaks
#986
toxa81
closed
4 months ago
1
Matrix chat
#984
simonpintarelli
closed
5 months ago
9
add size check / simplify vec_from_str
#983
simonpintarelli
closed
5 months ago
9
[feature] add 3rd derivative to Koelling-Harmon
#982
toxa81
closed
5 months ago
0
Fix sirius_get_wave_functions
#981
gcistaro
closed
5 months ago
0
Enable direct reading of UPF version >= 2 PP files
#980
abussy
closed
5 months ago
12
[fix] compute free energy
#979
toxa81
closed
5 months ago
1
[update] Licence boilerplate
#978
toxa81
closed
6 months ago
1
[fix] issue warning for bad k-parallelization
#977
toxa81
closed
6 months ago
0
python updates
#976
simonpintarelli
closed
4 months ago
2
[enhancement] remove unused variables
#975
toxa81
closed
6 months ago
0
[json.exception.type_error.302] type must be string, but is null
#974
svandenhaute
closed
4 months ago
6
Add pika conflict
#973
RMeli
closed
6 months ago
2
fix python api (gkvec_cart) / pytest
#972
simonpintarelli
closed
7 months ago
0
add a separate target for fortran api
#971
simonpintarelli
closed
7 months ago
0
return major,minor version and revision
#970
simonpintarelli
closed
7 months ago
1
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