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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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libxc mGGA functionals are silently skipped
#914
simonpintarelli
opened
8 months ago
0
[refactor] get rid of sddk:: namespace and update mdarray class
#913
toxa81
closed
8 months ago
0
[refactor] move la:: namespace to ./core
#912
toxa81
closed
8 months ago
0
pybind11: return fft_grid
#911
simonpintarelli
closed
8 months ago
0
Fix build
#910
RMeli
closed
8 months ago
1
Fix build
#909
RMeli
closed
8 months ago
0
[fix] test only cpu build
#908
toxa81
closed
8 months ago
0
[feature] test of LR solver
#907
toxa81
closed
8 months ago
1
[update] Dockerfile for CI
#906
toxa81
closed
9 months ago
1
[refactor] change folder name from dft_loop to mini_app
#905
toxa81
closed
9 months ago
0
sync package.py with upstream spack
#904
simonpintarelli
closed
9 months ago
0
Remove boost / const correctness
#903
simonpintarelli
closed
9 months ago
0
for compatibility to gcc-13
#902
yizeyi18
closed
8 months ago
6
Make verification tests fail if exception is thrown
#901
RMeli
closed
9 months ago
1
[feature] Support for DLA-Future
#900
toxa81
closed
8 months ago
9
Update README
#899
RMeli
closed
9 months ago
0
Fix ScaLAPACK p*syevd
#898
RMeli
closed
9 months ago
3
Update clang-format?
#897
RMeli
closed
8 months ago
2
[refactor] better organise namespace
#896
toxa81
closed
8 months ago
7
Fix datatype for mpi bool
#895
Luthaf
closed
9 months ago
0
call_nlcg, query processing unit only if non null
#894
simonpintarelli
closed
10 months ago
0
siriusConfig.cmake: USE_MEMORY_POOL -> SIRIUS_USE_MEMORY_POOL
#893
simonpintarelli
closed
10 months ago
0
[fix] add omp statement
#892
toxa81
closed
10 months ago
0
[fix] BUILD_TESTING is a CMake variable and should not be scoped
#891
toxa81
closed
10 months ago
0
use const where possible
#890
simonpintarelli
closed
10 months ago
2
[refactor] Get rid of band class in favour of pure functions
#889
toxa81
closed
10 months ago
0
[fix] rename function
#888
toxa81
closed
11 months ago
0
[enhancement] generate paw density in api call
#887
toxa81
closed
11 months ago
0
[refactor] simplify spack recipe and update cmake file
#886
toxa81
closed
11 months ago
1
[enhancement] tweak and debug scf convergence
#885
toxa81
closed
11 months ago
0
[feature] restore function to set density matrix
#884
toxa81
closed
11 months ago
0
[enhancement] remove code repetition in construction of the real density matrix
#883
toxa81
closed
11 months ago
0
[fix] add contribution from PAW density to inner product of mixing density residuals
#882
toxa81
closed
11 months ago
0
fix hubbard for collinear case
#881
simonpintarelli
closed
11 months ago
1
[fix] spin index for hphi
#880
toxa81
closed
11 months ago
0
Add symmetric eigenvalue solver wrapper for magma gpu
#879
simonpintarelli
closed
11 months ago
1
Linear solver debug bands
#878
toxa81
closed
12 months ago
0
Feature/linear solver gpu v2 debug
#877
toxa81
closed
12 months ago
0
[fix] Linear solver interface
#876
toxa81
closed
12 months ago
0
gsl compilation error
#875
jobs-git
closed
1 month ago
2
[refactor] simplify JSON schema
#874
toxa81
closed
12 months ago
0
C++17 for Python module
#873
RMeli
closed
1 year ago
0
Add initial support for HDF5 ATTRIBUTEs
#872
RMeli
closed
1 year ago
1
[enhancement] cleanup tests
#871
toxa81
closed
1 year ago
0
[fix] cmake config for rocsolver
#870
simonpintarelli
closed
1 year ago
0
[fix] capture exceptions in mini-app
#869
toxa81
closed
1 year ago
0
The test sirius.scf_test19_cpu_serial in verification/test19 fails: Can't divide 1 ranks into groups of size 4
#868
yurivict
closed
1 month ago
2
Sirius doesn't properly report exceptions
#867
yurivict
closed
5 months ago
1
The test test_wf_ortho_1 doesn't finish after 67 minutes on 8 CPUs
#866
yurivict
closed
1 year ago
1
Pass SIRIUS_CONFIG environment
#865
toxa81
closed
1 year ago
2
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