Merge requests · siesta-project / siesta

PEP8 fixes

!103 · created Jun 26, 2022 by Eisuke Kawashima
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updated Jun 26, 2022
fix shebang

!102 · created Jun 26, 2022 by Eisuke Kawashima
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updated Jun 26, 2022
Draft: Make fdf MPI-agnostic. Streamline treatment of internal libraries

!101 · created Jun 10, 2022 by Alberto Garcia 5.0-beta
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updated Jun 10, 2022
Draft: Changes for fixing CheSS compilation

!100 · created Jun 10, 2022 by Alberto Garcia
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updated Jun 10, 2022
New SIESTA-QM/MM interface

!93 · created Mar 21, 2022 by Federico Pedron
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updated Jun 07, 2022
Resolve "Compilation fails with nfort"

!92 · created Mar 14, 2022 by Yann Pouillon Bug
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updated Mar 28, 2022
Draft: unit management decoupled from fdf 0 of 4 tasks completed

!91 · created Feb 18, 2022 by Alberto Garcia 5.0-beta
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updated Apr 08, 2022
Implemented a bulk-shift of the eigenspectrum based on occupations

!90 · created Feb 17, 2022 by Nick R. Papior
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updated Feb 17, 2022
(Superseeded) Remove MPI dependency in libfdf

!89 · created Feb 11, 2022 by Alberto Garcia
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updated Jun 10, 2022
Speeded up PDOS calculations 14 of 14 tasks completed

!82 · created Feb 02, 2022 by Nick R. Papior feature
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updated May 17, 2022
Draft: Enhancements in alloc module -- proc pointers

!80 · created Jan 31, 2022 by Alberto Garcia psml-support
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updated Apr 08, 2022
Draft: Prototype CMake framework

!75 · created Nov 23, 2021 by Alberto Garcia v4.1.6 rel-4.1 Doing feature
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updated Jun 16, 2022
enh: added a new cumulative distribution function class 0 of 2 tasks completed

!74 · created Nov 17, 2021 by Nick R. Papior
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updated Feb 04, 2022
Added Grimme's D3 dispersion correction

!70 · created Oct 19, 2021 by Federico Pedron 5.0-beta
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updated Jun 19, 2022
WIP: MGGA

!68 · created Oct 07, 2021 by Bogdan G
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updated Mar 14, 2022
New integrator for TDDFT 0 of 3 tasks completed

!61 · created May 20, 2021 by Jessica Halliday 5.0-beta
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- 36
updated Nov 29, 2021
Continuous Integration setup for siesta

!60 · created May 14, 2021 by Rajesh A. Prashanth
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updated May 14, 2021
WIP: Allowing specific points in ol-stm

!59 · created May 13, 2021 by Pol Febrer v4.1.6 rel-4.1
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- 11
updated Oct 26, 2021
mnt: added conda-forge addition

!54 · created Apr 21, 2021 by Nick R. Papior 5.0-beta
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- 4
updated Nov 09, 2021
Draft: Zeeman term

!47 · created Feb 19, 2021 by Simona Achilli
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updated Feb 04, 2022