Merge requests · siesta-project / siesta

Draft: Add 'unit_convfac'. Update units in denchar and macroave

!182 · created Sep 25, 2023 by Alberto Garcia 5.0-beta
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- 0
updated Sep 25, 2023
Fixes S printing for serial.

!181 · created Sep 25, 2023 by Federico Pedron 5.0-beta
Bug
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- 4
updated Sep 25, 2023
Documentation additions regarding ScaLAPACK, Git, and Release Notes.

!180 · created Sep 22, 2023 by Federico Pedron 5.0-beta
documentation
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- 3
updated Sep 25, 2023
Draft: Fix problems with gridxc handler support

!175 · created Sep 21, 2023 by Alberto Garcia 5.0-beta
Bug code ehnancement
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- 1
- 6
updated Sep 25, 2023
Draft: Changes for nvfortran in Leonardo (wip)

!173 · created Sep 20, 2023 by Alberto Garcia
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- 6
updated Sep 25, 2023
Create fat_atomic with a different orbital interaction criterion

!166 · created Aug 15, 2023 by antelmor
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- 9
updated Sep 01, 2023
Update spack package definition for siesta

!165 · created Jul 14, 2023 by Nils Wittemeier
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- 6
updated Jul 18, 2023
Add build type ASAN to compile with address sanitizer from libasan.

!163 · created Jul 14, 2023 by Nils Wittemeier
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- 15
updated Jul 18, 2023
Draft: Modified defaults for basis sets generation

!151 · created Jul 06, 2023 by Federico Pedron 5.0-beta
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- 1
- 15
updated Jul 07, 2023
Draft: Add symmetry support through spglib 0 of 7 checklist items completed

!144 · created May 03, 2023 by Arnold Kole
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updated May 03, 2023
Draft: Matel enhancements + extra parallelizations

!140 · created Apr 12, 2023 by Alberto Garcia
BSC
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- 0
updated Apr 19, 2023
Draft: Interface to the ELSI library of solvers

!136 · created Mar 10, 2023 by Alberto Garcia
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- 0
updated Jul 13, 2023
Draft: Remove MPI bottlenecks in grid initialization

!117 · created Dec 21, 2022 by Alberto Garcia
BSC
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updated Apr 19, 2023
Draft: Improved NETCDF output

!116 · created Dec 21, 2022 by Alberto Garcia
BSC
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- 1
updated Apr 19, 2023
Draft: Re-implement FFT: new ordering and FFTW option

!115 · created Dec 21, 2022 by Alberto Garcia
BSC
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- 1
updated Apr 19, 2023
Add separate mixer of spin part of H/DM

!113 · created Nov 29, 2022 by Nils Wittemeier
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- 4
updated Jan 09, 2023
Draft: Refactoring to avoid energies as global variables

!110 · created Jul 29, 2022 by Pol Febrer
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- 13
updated May 17, 2023
Draft: Changes for fixing CheSS compilation

!100 · created Jun 10, 2022 by Alberto Garcia
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- 2
updated Sep 23, 2023
Draft: New SIESTA-QM/MM interface

!93 · created Mar 21, 2022 by Federico Pedron
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- 2
updated Sep 25, 2023
Draft: Enhancements in alloc module -- proc pointers

!80 · created Jan 31, 2022 by Alberto Garcia
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- 17
updated May 09, 2023