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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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Pass SIRIUS_CONFIG environment
#865
toxa81
closed
1 year ago
2
[feature] implement SIRIUS_CONFIG environment variable
#864
toxa81
closed
1 year ago
1
[enhancement ] switch to C++17
#863
simonpintarelli
closed
1 year ago
1
[feature] new split index implementation
#862
toxa81
closed
1 year ago
1
Feature/split index proposal
#861
simonpintarelli
closed
1 year ago
2
Finish the k-point iterator PR
#860
electronic-structure
closed
1 year ago
0
[refactor] Tidy symmetrization functions
#859
toxa81
closed
1 year ago
1
[fix] Linear solver fix for bands
#858
gsavva
closed
1 year ago
0
nlcglib processing unit default
#857
simonpintarelli
closed
1 year ago
0
Use new .container-builder-dynamic-name block
#856
finkandreas
closed
1 year ago
0
[enhancement] re-introduce check_wave_functions() function
#855
toxa81
closed
1 year ago
2
Build fails with GCC 13
#854
oschuett
closed
1 year ago
2
[enhancement] LAPW functions
#853
toxa81
closed
1 year ago
1
[enhancement] Simplify Simulation_context class.
#852
toxa81
closed
1 year ago
0
[enhancement] Simplify ELPA setup
#851
toxa81
closed
1 year ago
0
[feature] New split index implementation
#850
toxa81
closed
1 year ago
2
[enhancement] Linear solver fixes and updates
#849
toxa81
closed
1 year ago
0
fix compilation for gcc13
#848
simonpintarelli
closed
1 year ago
0
remove AUR package from readme
#847
simonpintarelli
closed
1 year ago
0
[update] hdf5 i/o
#846
toxa81
closed
1 year ago
2
Profiler incurs significant overhead
#845
gsavva
closed
1 year ago
6
[update] Latest version of Json parser
#844
toxa81
closed
1 year ago
0
[update] Json parser
#843
toxa81
closed
1 year ago
0
[feature] add CI for QE/sirius
#842
toxa81
closed
1 year ago
1
[Wannier90] Add supoprt for Wannier90 library
#841
toxa81
closed
9 months ago
2
[enhancement] refactor radial function and basis indices
#840
toxa81
closed
1 year ago
1
[enhancement] Minor updates
#839
toxa81
closed
1 year ago
0
Update to CMake and spack
#838
toxa81
closed
1 year ago
0
[enhancement] nlcg updates, beta projectors refactoring
#837
simonpintarelli
closed
1 year ago
13
[fix] Umpire allocator for the multiple device case
#836
toxa81
closed
1 year ago
4
Enable MPI settings for parallel verification tests
#835
RMeli
closed
1 year ago
6
[ci] restore validation test
#834
toxa81
closed
1 year ago
0
[enhancement] radial basis index
#833
toxa81
closed
1 year ago
1
[cmake] Use SIRIUS namespace convention for options and other SIRIUS …
#832
mtaillefumier
closed
1 year ago
7
Add missing ifdef for umpire
#831
simonpintarelli
closed
1 year ago
0
[enhancement] Periodic_function class
#830
toxa81
closed
1 year ago
4
[enhancement] more CI on k8s
#829
toxa81
closed
1 year ago
8
[feature] Umpire memory pool
#828
mtaillefumier
closed
1 year ago
43
[enhancement] introduce Spheric_function_set class
#827
toxa81
closed
1 year ago
1
update master branch
#826
toxa81
closed
1 year ago
0
Test: rocm github ci
#825
simonpintarelli
closed
1 year ago
1
[feature] ci/cd workflow
#824
toxa81
closed
1 year ago
8
update python module API
#823
simonpintarelli
closed
1 year ago
0
[enhancement] introduce Spheric_function_set class
#822
toxa81
closed
1 year ago
0
[enhancement] Update cmake file
#821
mtaillefumier
closed
1 year ago
0
[enhancement] Simplify the implementation of non-local stress.
#820
toxa81
closed
1 year ago
1
rely on `CMAKE_CUDA_ARCHITECTURES` / enable_language(HIP)
#819
simonpintarelli
closed
1 year ago
13
CMAKE_CUDA_ARCHITECTURES
#818
toxa81
closed
1 year ago
1
[fix] Modify index_by_gvec() function to return -1 in case G-vector is out of bounds
#817
toxa81
closed
1 year ago
0
[enhancement] new implementation of Periodic_function class
#816
toxa81
closed
1 year ago
5
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