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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
122
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[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
Update master branch
#815
toxa81
closed
1 year ago
0
[fix] Change spglib tolerance from 1e-4 to 1e-6
#814
toxa81
closed
1 year ago
2
[fix] Use MPI grid for setting fft communicators
#813
toxa81
closed
1 year ago
1
[bug] Low symmetry lattices
#812
toxa81
closed
1 year ago
0
[feature] Wannier90 interface
#811
toxa81
closed
1 year ago
0
[feature] Move linear solver to GPUs
#810
toxa81
closed
1 year ago
0
version 7.4.2
#809
toxa81
closed
1 year ago
0
Update mster branch
#808
toxa81
closed
1 year ago
0
[refactor] linear algebra la:: namespace
#807
toxa81
closed
1 year ago
0
[fix] mdarray wrapper for pybind11
#806
simonpintarelli
closed
1 year ago
0
[refactor] Introduce fft:: namespace
#805
toxa81
closed
1 year ago
0
[enhancement] use conversion operator semantics to wrap types
#804
toxa81
closed
1 year ago
0
[enhancement] Augmentation operator on GPUs
#803
toxa81
closed
1 year ago
3
Use CP2K to pass UPF files
#802
toxa81
closed
4 days ago
2
[refactor] mpi:: namespace
#801
toxa81
closed
1 year ago
0
[refactor] Intoroduce mpi:: namespace
#800
toxa81
closed
1 year ago
0
Update mater branch
#799
toxa81
closed
1 year ago
0
[ELPA] Fit latest elpa into the code
#798
toxa81
closed
1 year ago
1
Merge develop into master using the CLI
#797
toxa81
closed
1 year ago
0
Update master branch
#796
toxa81
closed
1 year ago
2
Develop
#795
gcistaro
closed
1 year ago
2
rename namespace geometry3d to r3
#794
toxa81
closed
1 year ago
0
[refactor] Change geometry3d -> r3 namespace
#793
toxa81
closed
1 year ago
0
[enhancement] Move dockerfiles to one place
#792
toxa81
closed
1 year ago
0
[docs] Fix link to spglib in README
#791
RMeli
closed
1 year ago
0
[docs] Clarify that Eigen is a required dependency for unit tests
#790
RMeli
closed
1 year ago
0
[fix] Only call PROFILE() at the beginning
#789
toxa81
closed
1 year ago
0
Fixes for Hubbard U+V non magnetic case
#788
mtaillefumier
closed
1 year ago
0
[fix] PROFILE_START was used incorreclty
#787
toxa81
closed
1 year ago
0
Magnetization of Ni from QE and q-e-sirius
#786
gsavva
closed
1 year ago
4
introduce class composition for pstdout
#785
toxa81
closed
10 months ago
0
[fix] Allocate wave-function from memory pool
#784
toxa81
closed
1 year ago
1
[feature] use potrf from cuSolver
#783
toxa81
closed
1 year ago
1
[fix] printing the forces
#782
toxa81
closed
1 year ago
1
Costa requirement missing
#781
matt-chan
closed
3 months ago
10
[feature] cuSolver potrf() and potri() interfaces
#780
toxa81
closed
1 year ago
13
[fix] performance in ortgonalize()
#779
toxa81
closed
1 year ago
0
[feature] Implementation of the interface to geomtry optimization.
#778
toxa81
closed
1 year ago
6
WIP: update api for python module, drop python2
#777
simonpintarelli
closed
1 year ago
5
Draft: try generalized wf::inner and c++17
#776
simonpintarelli
closed
1 year ago
5
[fix] Adjust to the latest ELPA API
#775
toxa81
closed
1 year ago
1
scf total energy when U+V are non-zero is different between QE and QE+SIRIUS
#774
gsavva
opened
1 year ago
17
Build fail due to probable ELPA api change
#773
Tenshi65535
closed
1 year ago
5
Change API to be able to pass array(:,:,:) kind of objects
#772
toxa81
closed
1 year ago
1
add dockerfiles for github CI
#771
toxa81
closed
1 year ago
1
Nlcg rocm
#770
simonpintarelli
closed
1 year ago
0
Add rocsolver for symmetric/hermitian eigenvalue problem
#769
simonpintarelli
closed
1 year ago
1
Small fixes
#768
simonpintarelli
closed
1 year ago
0
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