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update master branch #826

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merged 44 commits into from
Apr 23, 2023
Merged

update master branch #826

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092ce1d
[ELPA] Fit latest elpa into the code (#798)
toxa81 Dec 20, 2022
9ac5895
[refactor] Change geometry3d -> r3 namespace (#793)
toxa81 Dec 21, 2022
e80d8c0
[refactor] mpi:: namespace (#801)
toxa81 Jan 3, 2023
d85bf93
[enhancement] Move dockerfiles to one place (#792)
toxa81 Jan 4, 2023
2209c4d
[enhancement] use conversion operator semantics to wrap types (#804)
toxa81 Jan 6, 2023
20ceeeb
[fix] mdarray wrapper for pybind11 (#806)
simonpintarelli Jan 10, 2023
81e7044
[refactor] Introduce fft:: namespace (#805)
toxa81 Jan 11, 2023
a30ef91
[refactor] linear algebra la:: namespace (#807)
toxa81 Jan 13, 2023
d459ecf
Merge branch 'master' into develop
toxa81 Jan 13, 2023
8ae1698
start version 7.4.3
toxa81 Jan 13, 2023
ee408c5
[bug] Low symmetry lattices (#812)
toxa81 Jan 21, 2023
f5393f9
[fix] Use MPI grid for setting fft communicators (#813)
toxa81 Jan 25, 2023
d371df2
[enhancement] Augmentation operator on GPUs (#803)
toxa81 Jan 30, 2023
e1d52b3
change spglib tolerance from 1e-4 to 1e-6
toxa81 Jan 30, 2023
c45f038
Merge pull request #814 from electronic-structure/fix/adjust-spglib-t…
mtaillefumier Jan 31, 2023
06ef332
start version 7.4.4
toxa81 Jan 31, 2023
34ac05d
[fix] Modify index_by_gvec() function to return -1 in case G-vector i…
toxa81 Feb 2, 2023
56b21b7
use remove reduntant cmake cuda_arch
simonpintarelli Feb 10, 2023
2d41576
Update cmake file
mtaillefumier Feb 16, 2023
7d8f025
simplify the impl. of non-local stress (#820)
toxa81 Feb 16, 2023
5b414e1
use remove reduntant cmake cuda_arch
simonpintarelli Feb 10, 2023
72b02bc
indent spack recipe
simonpintarelli Feb 10, 2023
2c5ea6d
update spack recipe for CMAKE_CUDA_ARCHITECTURES
simonpintarelli Feb 10, 2023
17f9f1a
cmake: use enable_language(HIP)
simonpintarelli Feb 10, 2023
4b0033c
add missing if(USE_ROCM)
simonpintarelli Feb 19, 2023
903fdf4
Minor modifications
mtaillefumier Feb 21, 2023
16337e7
Remove custom FindHIP.cmake
mtaillefumier Feb 21, 2023
7512f79
Use default architectures for hip
mtaillefumier Feb 21, 2023
1355b1b
Merge pull request #819 from electronic-structure/cmake-cuda
simonpintarelli Mar 2, 2023
eb4a1b2
update python module
simonpintarelli Feb 21, 2023
cb6ed0c
python: numpy.ascalar -> ndarray.item
simonpintarelli Feb 26, 2023
e9abb21
python: update total energy
simonpintarelli Feb 26, 2023
55864d3
cleanup smearing
simonpintarelli Feb 26, 2023
0e4c892
python cosmetics
simonpintarelli Feb 27, 2023
a1f1fdd
python: fix device transfer
simonpintarelli Feb 28, 2023
2cc1975
python: add missing function
simonpintarelli Feb 28, 2023
4610012
Merge pull request #823 from electronic-structure/update-python-module
simonpintarelli Mar 2, 2023
792d228
[feature] ci/cd workflow (#824)
toxa81 Mar 21, 2023
5ddddfe
Merge branch 'master' into develop
toxa81 Mar 21, 2023
4ac1c15
[enhancement] introduce Spheric_function_set class (#827)
toxa81 Mar 23, 2023
66835f3
python: numpy updates
simonpintarelli Apr 5, 2023
3eaceee
[enhancement] more CI on k8s (#829)
toxa81 Apr 15, 2023
8f56910
python: update api for CPMP project
simonpintarelli Apr 20, 2023
ca00676
[enhancement] Periodic_function class (#830)
toxa81 Apr 21, 2023
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add missing if(USE_ROCM)
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@simonpintarelli
simonpintarelli committed Feb 21, 2023
commit 4b0033c07ca887b7f5ba638bcb8fadad651d53de
4 changes: 3 additions & 1 deletion src/CMakeLists.txt
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Expand Up @@ -78,7 +78,9 @@ set(_SOURCES
# create library with .cpp, .cu and .f90 sources
add_library(sirius "${_SOURCES};${_CUSOURCES};${_FSOURCES}")

set_source_files_properties(${_CUSOURCES} PROPERTIES LANGUAGE HIP LINKER_LANGUAGE HIP)
if(USE_ROCM)
set_source_files_properties(${_CUSOURCES} PROPERTIES LANGUAGE HIP LINKER_LANGUAGE HIP)
endif()

target_link_libraries(sirius PUBLIC SpFFT::spfft
SPLA::spla
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