siesta-project/siesta issues and pull requests

#85 - bug: fixed compilation of Gen-basis, VCA, ts2ts, Helpers

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

#85 - Small MD.NoseMass seem to crash SIESTA

Issue - State: opened - Opened by iamkaant over 3 years ago - 12 comments

#84 - mnt: moved some memory types into the alloc module

Pull Request - State: merged - Opened by npapior over 2 years ago - 6 comments

#83 - bug: fixed spin-box calculation of PDOS in SOC

Pull Request - State: merged - Opened by npapior over 2 years ago - 7 comments
Labels: feature

#83 - 687 atoms Pd+water calculation fails with "Bad DM normalization", or fails with segfault, or runs w/out errors

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

#82 - Speeded up PDOS calculations

Pull Request - State: merged - Opened by npapior over 2 years ago - 78 comments
Labels: feature

#82 - SCF do not converge with SCF.RhoG.DIIS.UseSVD==true

Issue - State: opened - Opened by Mazay0 over 3 years ago - 2 comments

#81 - Fix qspin mismatch and resolve issue #160

Pull Request - State: merged - Opened by nils.wittemeier over 2 years ago - 1 comment

#81 - Denchar writes cube files with no atoms

Issue - State: opened - Opened by npapior over 3 years ago - 2 comments
Labels: Bug

#80 - Streamline utility build flags

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

#80 - Draft: Enhancements in alloc module -- proc pointers

Pull Request - State: opened - Opened by garalb over 2 years ago - 17 comments

#79 - libfdf parser for ascii and non-ascii files

Issue - State: closed - Opened by neelravi over 3 years ago - 6 comments

#79 - Resolve issue 158

Pull Request - State: merged - Opened by nils.wittemeier almost 3 years ago

#78 - mnt: clarified order of variables

Pull Request - State: merged - Opened by npapior almost 3 years ago

#77 - Move utility routines from 'm_spin' to 'spin_subs_m'

Pull Request - State: merged - Opened by garalb almost 3 years ago - 1 comment

#76 - Maintain only 1 PDOS output file format

Issue - State: opened - Opened by npapior almost 4 years ago - 3 comments

#76 - Increased compiler compatibility

Pull Request - State: merged - Opened by jme52 almost 3 years ago - 1 comment

#75 - Draft: Prototype CMake framework

Pull Request - State: closed - Opened by garalb almost 3 years ago - 15 comments
Labels: feature

#74 - enh: added a new cumulative distribution function class

Pull Request - State: opened - Opened by npapior almost 3 years ago - 5 comments

#73 - Syntax: avoid sp arguments in dp CMPLX calls.

Pull Request - State: merged - Opened by jme52 almost 3 years ago - 12 comments

#72 - Cannot Install siesta on HPC bloch_unfold.F90 issues

Issue - State: closed - Opened by zennir.med almost 4 years ago - 3 comments

#72 - Fix: remove dangling f2kcli dependencies

Pull Request - State: merged - Opened by jme52 almost 3 years ago

#71 - Inclusion of spglib support for symmetrization

Issue - State: opened - Opened by garalb almost 4 years ago - 25 comments
Labels: feature

#71 - Documentation: GCC > 10 issues and phase factor convention.

Pull Request - State: merged - Opened by fedepedron about 3 years ago - 8 comments

#70 - (Memory Leak)D&C Diagonalization Method

Issue - State: closed - Opened by DollRR almost 4 years ago - 1 comment

#70 - Added Grimme's D3 dispersion correction

Pull Request - State: merged - Opened by fedepedron about 3 years ago - 31 comments

#69 - bug: fixed print-out fields for polarization calculations

Pull Request - State: merged - Opened by npapior about 3 years ago - 1 comment

#68 - WIP: MGGA

Pull Request - State: opened - Opened by bogdan.guster about 3 years ago - 6 comments

#67 - bug: fixed command line parsing for tbtrans and minor changes

Pull Request - State: merged - Opened by npapior about 3 years ago - 33 comments

#66 - Subprograms not in modules

Issue - State: opened - Opened by jme52 almost 4 years ago - 3 comments

#66 - enh: cleaned code for faster vdown/vup access

Pull Request - State: merged - Opened by npapior over 3 years ago

#65 - Rework command line argument parsing. Add --version flag.

Pull Request - State: merged - Opened by jme52 over 3 years ago - 36 comments

#64 - Fix nnkp file for wannier test

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

#64 - Dependent libraries as sub-modules/trees

Issue - State: closed - Opened by npapior almost 4 years ago - 26 comments
Labels: Discussion

#63 - Odd MKL error for large systems

Issue - State: closed - Opened by mbarbry almost 4 years ago - 8 comments

#63 - M(4.1): fix/improve documentation, improve ol-stm.

Pull Request - State: merged - Opened by jme52 over 3 years ago - 1 comment

#62 - Manual: improve documentation of execution options and fdf.log.

Pull Request - State: merged - Opened by jme52 over 3 years ago - 12 comments
Labels: documentation

#61 - New integrator for TDDFT

Pull Request - State: opened - Opened by jessicahalliday over 3 years ago - 36 comments

#60 - Occupied basis states differ from valence charge when using W.psml

Issue - State: closed - Opened by flynnw about 4 years ago - 2 comments

#60 - Continuous Integration setup for siesta

Pull Request - State: opened - Opened by rajeshprasanth over 3 years ago

#59 - [output]

Issue - State: opened - Opened by npapior about 4 years ago
Labels: feature

#59 - WIP: Allowing specific points in ol-stm

Pull Request - State: opened - Opened by pfebrer over 3 years ago - 11 comments

#58 - Ol-stm does not always need VH file

Pull Request - State: merged - Opened by pfebrer over 3 years ago - 7 comments

#58 - MPI_Comm_split error during MD simulation using siesta-master

Issue - State: closed - Opened by bt.boubacar about 4 years ago - 25 comments

#57 - Assorted dependency/make/version improvements

Pull Request - State: merged - Opened by jme52 over 3 years ago - 2 comments

#57 - [output] file name conventions

Issue - State: opened - Opened by npapior about 4 years ago - 7 comments
Labels: Discussion

#56 - [mpi] [io] Checking parellel IO

Issue - State: opened - Opened by npapior about 4 years ago

#55 - The option `TBT.k.File` is undocumented

Issue - State: opened - Opened by jonaslb about 4 years ago - 1 comment
Labels: documentation, tbtrans

#55 - Fix compilation in directories other than Obj

Pull Request - State: merged - Opened by jme52 over 3 years ago - 15 comments

#54 - mnt: added conda-forge addition

Pull Request - State: opened - Opened by npapior over 3 years ago - 4 comments

#54 - Siesta LUA Inter States access

Issue - State: opened - Opened by arsalan-akhtar about 4 years ago - 1 comment

#53 - Get rid of MPI directory

Issue - State: opened - Opened by npapior about 4 years ago - 4 comments

#53 - bug: fixed writing LDOS grid to separate NetCDF file

Pull Request - State: merged - Opened by npapior over 3 years ago - 18 comments
Labels: Bug

#52 - Vacuum level only printed if VH or VT is written

Issue - State: opened - Opened by npapior about 4 years ago - 1 comment

#51 - Geometry.Charge|Hartree change to clustered algorithm

Issue - State: opened - Opened by npapior about 4 years ago

#50 - MPI wrappers

Issue - State: opened - Opened by npapior over 4 years ago - 5 comments
Labels: Discussion

#49 - Dipole correction for molecules

Issue - State: closed - Opened by npapior over 4 years ago

#49 - speeded up writing HSX file format

Pull Request - State: merged - Opened by npapior over 3 years ago - 12 comments

#48 - Voigt notation in output

Issue - State: closed - Opened by npapior over 4 years ago - 1 comment

#47 - Constrained density functional theory (CDFT)

Issue - State: opened - Opened by mejditunisie over 4 years ago - 2 comments

#47 - Draft: Zeeman term

Pull Request - State: opened - Opened by SimAch over 3 years ago - 31 comments

#46 - Debug and add test for OpticalCalculation

Issue - State: opened - Opened by kovalp over 4 years ago - 9 comments

#45 - [memory] pdos calculations and eigenvalue array

Issue - State: opened - Opened by npapior over 4 years ago - 1 comment

#44 - nc / soc + neigwanted == wrong occupations

Issue - State: closed - Opened by npapior over 4 years ago - 1 comment

#43 - Siesta sources contain type mismatches (compilation failure on gfortran 10.1)

Issue - State: closed - Opened by jonaslb over 4 years ago - 5 comments

#42 - Spin-resolved Hirshfeld and Voronoi

Issue - State: closed - Opened by kovalp over 4 years ago - 2 comments
Labels: feature

#42 - mnt: optimized access to pseudopotential%v[up|down]

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

#41 - [tbt] deltaH/SE check spin-polarized calculations

Issue - State: closed - Opened by npapior over 4 years ago - 1 comment

#40 - Hirshfeld and Voronoi in xml

Issue - State: closed - Opened by kovalp over 4 years ago - 4 comments
Labels: feature

#39 - [util] vibra mass reading and static arrays

Issue - State: closed - Opened by npapior over 4 years ago

#38 - Revert mixing methods to common Pulay/Broyden

Issue - State: opened - Opened by npapior over 4 years ago

#37 - Add support for pseudopotentials in PSML format

Pull Request - State: merged - Opened by garalb about 4 years ago - 111 comments
Labels: feature

#37 - [build] Cannot compile Siesta with LTO - issues with matrixswitch library

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

#36 - [tbt] Saving Gf and Gf.Gam.Gf^dagger from

Issue - State: opened - Opened by npapior over 4 years ago
Labels: tbtrans

#35 - Introduce libsiesta for easier use with SiestaAsASubroutine programs

Pull Request - State: closed - Opened by jonaslb about 4 years ago - 8 comments

#34 - Cleaned transiesta/tbtrans output files and memory management

Pull Request - State: merged - Opened by npapior about 4 years ago - 9 comments
Labels: tbtrans, transiesta

#33 - Diag.ParallelOverK for NC and SOC

Issue - State: closed - Opened by npapior almost 5 years ago - 1 comment
Labels: Doing, feature

#32 - Allow E-field parallel to semi-infinite direction when using just one electrode

Issue - State: closed - Opened by garalb almost 5 years ago - 1 comment
Labels: Discussion

#31 - Regarding the Geometry.Charge block

Issue - State: closed - Opened by brandimarte almost 5 years ago - 2 comments

#30 - updated all units in Siesta to follow CODATA-2018

Pull Request - State: opened - Opened by npapior over 4 years ago - 35 comments

#30 - Bug on pressure annealing dynamics

Issue - State: opened - Opened by lopeztarifa almost 5 years ago - 2 comments

#29 - Memory leak

Issue - State: opened - Opened by wenlibin02 almost 5 years ago - 38 comments

#28 - Angle Constraints Block

Issue - State: opened - Opened by kovalp almost 5 years ago - 2 comments
Labels: feature

#27 - Handling of version.info

Issue - State: closed - Opened by garalb almost 5 years ago - 13 comments

#25 - siesta-paw/siesta/paw

Issue - State: closed - Opened by DYang90 almost 5 years ago - 3 comments

#24 - Migration of @keceli BitBucket repository

Issue - State: closed - Opened by pouillon almost 5 years ago - 1 comment
Labels: Doing

#17 - ExternalElectricField Dictionary for LUA

Issue - State: opened - Opened by arsalan-akhtar about 5 years ago - 8 comments
Labels: feature, lua

#16 - Migration of @DYang90 Launchpad SIESTA branches to Git and Gitlab

Issue - State: closed - Opened by DYang90 about 5 years ago - 2 comments
Labels: To Do

#14 - [migration] Please confirm you do not want to recover your Launchpad branches

Issue - State: closed - Opened by pouillon about 5 years ago - 9 comments
Labels: Doing

#12 - [TS] Add temperature to contour outputs

Issue - State: closed - Opened by npapior about 5 years ago
Labels: Doing, transiesta

#10 - linres (linear response)

Issue - State: closed - Opened by PavelGR about 5 years ago - 1 comment

#10 - WIP: Implementation of Psolver

Pull Request - State: opened - Opened by npapior over 4 years ago - 46 comments
Labels: feature

#9 - Migration of @gonzooznog Launchpad SIESTA branches to Git and Gitlab

Issue - State: closed - Opened by mjv500 about 5 years ago - 1 comment

#8 - Convert tags to annotated

Issue - State: closed - Opened by npapior about 5 years ago - 10 comments
Labels: To Do

#7 - Lowdin

Pull Request - State: opened - Opened by jjunquer almost 5 years ago - 33 comments

#7 - Enable TBtrans as a solver

Issue - State: opened - Opened by npapior about 5 years ago
Labels: tbtrans

#6 - Add documentation for DM.Init.Bulk

Issue - State: closed - Opened by npapior about 5 years ago - 1 comment
Labels: documentation

#5 - Migration of @garalb Launchpad SIESTA branches to Git and Gitlab

Issue - State: closed - Opened by garalb about 5 years ago - 2 comments
Labels: Doing

#3 - Migration of @nickpapior Launchpad SIESTA branches to Git and Gitlab

Issue - State: closed - Opened by npapior about 5 years ago - 6 comments
Labels: Doing

#2 - [migration] Import selected bug reports from Launchpad

Issue - State: closed - Opened by pouillon about 5 years ago - 2 comments
Labels: To Do

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