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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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[test] vector calculus on periodic funcitons
#957
toxa81
closed
5 months ago
2
[enhancement] more robust calculation of radial functions
#956
toxa81
closed
5 months ago
1
[enchancement] use GSL to solve radial equations
#955
toxa81
closed
4 months ago
5
Update local Spack package
#954
RMeli
closed
5 months ago
0
[feature] control muffin-tin lapw radii from the main input file
#953
toxa81
closed
6 months ago
0
the API returns the band gap
#952
mtaillefumier
closed
6 months ago
6
[fix] use RTE_THROW() macro in more places
#951
toxa81
closed
6 months ago
0
[fix] build ci/clang
#950
toxa81
closed
6 months ago
0
bump development version to 7.5.2
#949
toxa81
closed
6 months ago
0
Update master branch
#948
toxa81
closed
6 months ago
0
Tests fail to build: error: no matching member function for call to 'allocate'
#947
yurivict
closed
6 months ago
2
Build fails: error: implicit instantiation of undefined template 'std::basic_stringstream<char>'
#946
yurivict
closed
3 weeks ago
2
[cmake] add missing REQUIRED
#945
simonpintarelli
closed
6 months ago
4
The umpire dependency should be REQUIRED
#944
yurivict
closed
6 months ago
1
truncate very small occupation numbers to 0
#943
simonpintarelli
closed
6 months ago
0
Ci/rebuild base image
#942
simonpintarelli
closed
6 months ago
17
[fix] radial solver
#941
toxa81
closed
6 months ago
0
WIP: add nvtx equivalent for rocm
#940
simonpintarelli
opened
6 months ago
1
fix compilation error for ~memory_pool+tests
#939
simonpintarelli
closed
6 months ago
0
[refactor] minor cleaups
#938
toxa81
closed
6 months ago
0
wip: port lr_addusdens to sirius
#937
toxa81
closed
6 months ago
1
cmake: remove std::filesystem target
#936
simonpintarelli
closed
7 months ago
0
mpi_grid_dims seems to be ignored
#935
gsavva
opened
7 months ago
0
[fix] subspace initialization in test_lr_solver
#934
toxa81
closed
7 months ago
0
[API] Add function for parsing hubbard.dat style files
#933
mtaillefumier
opened
7 months ago
3
[refactor] get rid of template in radial_integrals_sum_L3()
#932
toxa81
closed
7 months ago
0
[fix] add .template keyword
#931
toxa81
closed
7 months ago
1
[update] bump version; add link to discourse.group
#930
toxa81
closed
7 months ago
0
Update master branch
#929
toxa81
closed
7 months ago
0
[hubbard] Use enum type to set up the method for generating the hubbard subspace
#928
mtaillefumier
closed
7 months ago
2
[api] add two options to lr solver
#927
toxa81
closed
7 months ago
0
[fix] reset device at the very late stage
#926
toxa81
closed
7 months ago
0
add .git-blame-ignore-revs file
#925
toxa81
closed
7 months ago
0
[format] apply clang-format to all files
#924
toxa81
closed
7 months ago
0
Pin DLA-Future version in Spack package with some fixes and improvements
#923
RMeli
closed
7 months ago
3
[refactor] Beta projectors
#922
toxa81
closed
7 months ago
3
[enhancement] tweaks for profiling
#921
toxa81
closed
7 months ago
0
[format] apply clang-format to all files
#920
toxa81
closed
7 months ago
3
Apply clang-format to all files
#919
toxa81
closed
8 months ago
0
[CI] Enable format check
#918
toxa81
closed
8 months ago
1
Constrained Hubbard
#917
mtaillefumier
closed
7 months ago
6
[feature] Wannier90 interface
#916
toxa81
opened
8 months ago
1
[format] apply format sctipt to all files
#915
toxa81
closed
8 months ago
1
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
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