siesta-project/siesta issues and pull requests

#140 - Draft: Matel enhancements + extra parallelizations

Pull Request - State: opened - Opened by garalb over 1 year ago
Labels: BSC

#139 - Is there any possibility to run SIESTA with a solvent model?

Issue - State: opened - Opened by ghifi37 about 3 years ago

#139 - Changed smearing value to be true sigma

Pull Request - State: opened - Opened by npapior over 1 year ago - 15 comments

#138 - Assorted fixes and improvements for builds

Pull Request - State: merged - Opened by garalb over 1 year ago

#138 - Output formatting problem during macroscopic polarization calculation

Issue - State: closed - Opened by bt.boubacar about 3 years ago - 14 comments

#137 - Reworking the cmake infrastructure

Pull Request - State: opened - Opened by npapior over 1 year ago - 53 comments

#137 - Failing Bessel Test (Cannot find atomic number) using Siesta PSML-Support

Issue - State: closed - Opened by owluitar about 3 years ago - 2 comments

#136 - Bugs with MD.VariableCell in the trunk_4.2b version

Issue - State: closed - Opened by Wanzhen about 3 years ago - 6 comments

#136 - Draft: Interface to the ELSI library of solvers

Pull Request - State: opened - Opened by garalb over 1 year ago

#135 - Move old scripts to Util/oldScripts and replace others

Pull Request - State: merged - Opened by garalb over 1 year ago - 5 comments

#134 - Modernise IO

Issue - State: opened - Opened by jme52 about 3 years ago

#134 - New unit-handler implementation

Pull Request - State: merged - Opened by garalb over 1 year ago - 18 comments

#133 - version4.1.5 versus psml-R1

Issue - State: closed - Opened by reza.b.m.a about 3 years ago - 3 comments

#133 - Add psml_handle to argument list of psml_reader

Pull Request - State: merged - Opened by garalb over 1 year ago

#132 - Error with DFT+U calculation

Issue - State: opened - Opened by leseixas about 3 years ago - 1 comment

#132 - fixed #224 by adding fdict for flook builds

Pull Request - State: closed - Opened by npapior over 1 year ago - 4 comments
Labels: Bug

#131 - tbtrans analyze int32 insufficient for largescale calculation

Issue - State: opened - Opened by AleksBL about 3 years ago - 1 comment

#131 - M 4.1 fix: nc/soc eigenvalues in xml file

Pull Request - State: merged - Opened by garalb over 1 year ago

#130 - Error in MPI compliation with GNU compilers >= 10 and debug options

Issue - State: closed - Opened by fedepedron about 3 years ago - 5 comments

#130 - bug: Fix broadcast of fdf command-line options. Proper block debugging

Pull Request - State: merged - Opened by garalb over 1 year ago - 1 comment

#129 - Atomic coordinates outside unit cell causes too big supercell

Issue - State: opened - Opened by npapior about 3 years ago - 3 comments
Labels: Bug

#129 - doc: Expanded descriptions for MD methods.

Pull Request - State: merged - Opened by fedepedron over 1 year ago

#128 - doc: clarified the documentation for constraints

Pull Request - State: merged - Opened by npapior over 1 year ago

#128 - Failled to build rel-MaX-2 with Chess and ELSI

Issue - State: opened - Opened by Kan-yu about 3 years ago

#127 - Assorted fixes for the Cray Compiler

Pull Request - State: merged - Opened by jme52 over 1 year ago - 6 comments

#127 - Failed directories in Util build

Issue - State: closed - Opened by Kan-yu about 3 years ago

#126 - Enhance options for pseudopotential file handling

Pull Request - State: merged - Opened by garalb over 1 year ago - 8 comments

#126 - Documentation how to build SIESTA with GPU

Issue - State: opened - Opened by fspiga about 3 years ago - 3 comments

#125 - Add a missing include for NCPS (rebased)

Pull Request - State: merged - Opened by garalb over 1 year ago

#125 - Compilation 4.1.b4 with Intel tools fails at iogrid_netcdf.F90

Issue - State: closed - Opened by JJImenezna over 3 years ago - 1 comment

#124 - bug: removed NEGF_DE term from TS-Etot

Pull Request - State: merged - Opened by npapior over 1 year ago

#124 - Compatibility of WFS2LDOS (ol-stm) and WsXM

Issue - State: opened - Opened by compthesml over 3 years ago

#123 - Siesta Max 1.0 release tar.gz checksum has changed.

Issue - State: opened - Opened by jkwmoore over 3 years ago - 1 comment

#123 - enh: ensured a LatticeConstant default

Pull Request - State: merged - Opened by npapior over 1 year ago - 4 comments
Labels: Bug

#122 - Draft: Use external libfdf library

Pull Request - State: closed - Opened by garalb over 1 year ago - 1 comment

#122 - Util/Contrib/APostnikov files need to be updated

Issue - State: opened - Opened by garalb over 3 years ago
Labels: feature

#121 - occupation matrix input for hubbard calculation

Issue - State: closed - Opened by reza.b.m.a over 3 years ago - 3 comments

#121 - Removed unused argument default from fdf_bphysical

Pull Request - State: closed - Opened by ahkole over 1 year ago - 8 comments

#120 - Netcdf install bug. Default zlib version is no longer available to download

Pull Request - State: merged - Opened by pfebrer almost 2 years ago - 6 comments

#120 - Hybrid methods

Issue - State: opened - Opened by reza.b.m.a over 3 years ago - 2 comments

#119 - Portability fixes

Pull Request - State: opened - Opened by pouillon almost 2 years ago - 5 comments

#119 - warning about lmxkb for pseudo dojo psml file

Issue - State: closed - Opened by reza.b.m.a over 3 years ago - 1 comment

#118 - Fix writing of eigenvalues to xml output for NC/SOC calculations

Pull Request - State: merged - Opened by ahkole almost 2 years ago - 6 comments

#118 - [doc] document phase factors for wavefunctions

Issue - State: closed - Opened by npapior over 3 years ago - 2 comments

#117 - Draft: Remove MPI bottlenecks in grid initialization

Pull Request - State: opened - Opened by garalb almost 2 years ago
Labels: BSC

#116 - [v4.1.5 intel] sockets.c compiled with mpiifort

Issue - State: closed - Opened by tvery over 3 years ago - 4 comments

#116 - Draft: Improved NETCDF output

Pull Request - State: opened - Opened by garalb almost 2 years ago - 1 comment
Labels: BSC

#115 - Fails on arm64: Cannot find an intrinsic module named 'ieee_arithmetic' at (1)

Issue - State: closed - Opened by yurivict over 3 years ago - 10 comments

#115 - Draft: Re-implement FFT: new ordering and FFTW option

Pull Request - State: opened - Opened by garalb almost 2 years ago - 1 comment
Labels: BSC

#114 - doc: fixed documentation on tbtrans-projection usage

Pull Request - State: merged - Opened by npapior almost 2 years ago

#114 - -fdf command line option not documented in the manual

Issue - State: closed - Opened by jme52 over 3 years ago - 4 comments
Labels: documentation

#113 - STS spectra at given points

Issue - State: opened - Opened by pfebrer over 3 years ago - 3 comments

#113 - Add separate mixer of spin part of H/DM

Pull Request - State: opened - Opened by nils.wittemeier almost 2 years ago - 4 comments

#112 - Fixed reading of EIG file in eig2bxsf

Pull Request - State: merged - Opened by ahkole about 2 years ago - 15 comments

#112 - New version of ELPA uses backward-incompatible GPU kernel names

Issue - State: opened - Opened by garalb over 3 years ago - 4 comments

#111 - Make the source code compatible with LibGridXC NEC changes

Pull Request - State: closed - Opened by pouillon about 2 years ago - 2 comments

#110 - Compilation failure in the master branch for git < 2.13

Issue - State: opened - Opened by rajeshprasanth over 3 years ago - 14 comments

#110 - Draft: Refactoring to avoid energies as global variables

Pull Request - State: opened - Opened by pfebrer over 2 years ago - 13 comments

#109 - Tests: fix scripts after changes to k cutoff output.

Pull Request - State: merged - Opened by jme52 over 2 years ago - 1 comment

#108 - Upgrade of the build system

Pull Request - State: merged - Opened by garalb over 2 years ago - 42 comments

#107 - Compatibility DFT+U and SOC

Pull Request - State: merged - Opened by jjunquer over 2 years ago

#106 - Draft: Consolidate updates to CMake framework and adapt to master

Pull Request - State: closed - Opened by garalb over 2 years ago - 3 comments

#106 - DHSCF scripting the mechanisms for writing and post-processing

Issue - State: opened - Opened by npapior over 3 years ago
Labels: feature

#105 - Add info to .cml output

Pull Request - State: closed - Opened by william-chem over 2 years ago - 14 comments

#104 - Recover Scripting functionality

Issue - State: opened - Opened by jme52 over 3 years ago

#104 - Second test

Pull Request - State: closed - Opened by fedepedron over 2 years ago

#103 - PEP8 fixes

Pull Request - State: opened - Opened by e-kwsm over 2 years ago - 2 comments

#103 - Build breaks with gfortran10: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)).

Issue - State: closed - Opened by yurivict over 3 years ago - 9 comments

#102 - --version command line option

Issue - State: closed - Opened by kovalp over 3 years ago - 8 comments
Labels: feature

#102 - fix shebang

Pull Request - State: opened - Opened by e-kwsm over 2 years ago - 9 comments

#101 - Draft: Make fdf MPI-agnostic. Streamline treatment of internal libraries

Pull Request - State: closed - Opened by garalb over 2 years ago - 1 comment

#101 - Computing KS orbitals and saving them to a portable format

Issue - State: opened - Opened by kovalp over 3 years ago

#100 - Draft: Changes for fixing CheSS compilation

Pull Request - State: opened - Opened by garalb over 2 years ago - 1 comment

#100 - Compilation in a subfolder of Obj folder is failing now.

Issue - State: closed - Opened by kovalp over 3 years ago - 7 comments

#99 - Library discovery with rpath, etc

Issue - State: opened - Opened by garalb over 3 years ago - 2 comments

#98 - Use of H for bands without executing a scf step

Issue - State: closed - Opened by garalb over 3 years ago - 1 comment

#98 - Fixes issue 186

Pull Request - State: merged - Opened by nils.wittemeier over 2 years ago

#97 - mnt: changed MPI_ISSend to MPI_ISend

Pull Request - State: merged - Opened by npapior over 2 years ago - 4 comments

#97 - Error while compiling SIESTA with elpa and not listed dependencies.

Issue - State: opened - Opened by Kan-yu over 3 years ago - 7 comments

#96 - Skewed electrode calculation fails

Issue - State: closed - Opened by AleksBL over 3 years ago - 9 comments
Labels: question

#96 - mnt: added timers for easier profiling of Transiesta SCF iteration

Pull Request - State: merged - Opened by pfebrer over 2 years ago - 2 comments

#95 - LDOS in NetCDF

Issue - State: closed - Opened by kovalp over 3 years ago - 8 comments
Labels: Bug, Doing

#95 - mnt: disabled openmp in fft.F

Pull Request - State: merged - Opened by npapior over 2 years ago - 2 comments

#94 - pao.energyshift

Issue - State: closed - Opened by reza.b.m.a over 3 years ago - 1 comment

#94 - doc: added more documentation for ts

Pull Request - State: merged - Opened by npapior over 2 years ago - 1 comment

#93 - Draft: New SIESTA-QM/MM interface

Pull Request - State: opened - Opened by fedepedron over 2 years ago - 2 comments

#93 - Normalization for wavefunctions with SOC not correct

Issue - State: opened - Opened by singhk28 over 3 years ago - 4 comments

#92 - Resolve "Compilation fails with nfort"

Pull Request - State: closed - Opened by pouillon over 2 years ago - 6 comments
Labels: Bug

#92 - ELSI-ELPA solver in Siesta MaX utilizes only 1 GPU?

Issue - State: closed - Opened by konrad.wilczynski95 over 3 years ago - 8 comments

#91 - Memory leak in ELSI-ELPA solver in MaX release?

Issue - State: opened - Opened by konrad.wilczynski95 over 3 years ago - 1 comment

#91 - Draft: unit management decoupled from fdf

Pull Request - State: closed - Opened by garalb over 2 years ago - 13 comments

#90 - mpi siesta on docker

Issue - State: closed - Opened by mbarbry over 3 years ago - 2 comments

#90 - Implemented a bulk-shift of the eigenspectrum based on occupations

Pull Request - State: merged - Opened by npapior over 2 years ago - 1 comment

#89 - (Superseeded) Remove MPI dependency in libfdf

Pull Request - State: closed - Opened by garalb over 2 years ago - 15 comments

#88 - Official Siesta docker container

Issue - State: opened - Opened by mbarbry over 3 years ago - 9 comments

#88 - enh: bumped fdict and ncdf to the latest commits

Pull Request - State: merged - Opened by npapior over 2 years ago - 2 comments

#87 - PEXSI DOS energy range error

Issue - State: opened - Opened by jingxuxie over 3 years ago - 4 comments

#87 - bug: fixed unit specification for NetCDF MD output

Pull Request - State: merged - Opened by npapior over 2 years ago

#86 - mnt: beautified spin moment output

Pull Request - State: merged - Opened by npapior over 2 years ago

#86 - Policy of updates to reference outputs

Issue - State: opened - Opened by garalb over 3 years ago

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