Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitLab.com / siesta-project/siesta issues and pull requests

#258 - `make utils` does not build phtrans

Issue - State: opened - Opened by william-chem over 1 year ago

#255 - Implementation of Psolver: ISF.order not operational with given values.

Issue - State: opened - Opened by m.garcia1 over 1 year ago - 1 comment

#254 - TranSIESTA excess charge bug (?)

Issue - State: opened - Opened by pfebrer over 1 year ago - 2 comments

#253 - Library naming convention -- libsiesta.a

Issue - State: opened - Opened by npapior over 1 year ago

#252 - DFT+U does not work with non-collinear spin (not spin-orbit)

Issue - State: opened - Opened by garalb over 1 year ago - 1 comment

#250 - siesta compilation error

Issue - State: opened - Opened by emysh123 over 1 year ago - 22 comments

#249 - seg fault on v 4.0.2

Issue - State: closed - Opened by jerrygreenberg over 1 year ago - 2 comments

#247 - cmake checks of dependency versions when using fetch

Issue - State: opened - Opened by npapior over 1 year ago

#246 - Memory allocation issue or leak

Issue - State: closed - Opened by BellwaldT over 1 year ago - 4 comments

#242 - PDOS smearing documentation

Issue - State: opened - Opened by npapior over 1 year ago

#237 - Change default atomic masses

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

#235 - Issues building rel-MaX-1 with CMake

Issue - State: opened - Opened by ahkole over 1 year ago - 1 comment

#234 - Allow per-species use of 'user-basis'

Issue - State: opened - Opened by garalb over 1 year ago

#231 - Change communicator to custom communicator

Issue - State: opened - Opened by npapior over 1 year ago

#230 - Remove Util/*.py files

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

#229 - Output force decomposition into netcdf file

Issue - State: closed - Opened by pfebrer over 1 year ago - 3 comments

#226 - Cray compilation with -g broken

Issue - State: opened - Opened by jme52 almost 2 years ago - 3 comments

#225 - Break code if latticevectors are present but Latticeconstant is not

Issue - State: closed - Opened by npapior almost 2 years ago - 1 comment

#224 - Issues with flook compilations with CMake

Issue - State: opened - Opened by fedepedron almost 2 years ago - 3 comments
Labels: Bug

#223 - Errors in SIESTA MaX-1 compilation with ELSI

Issue - State: opened - Opened by fedepedron almost 2 years ago
Labels: Bug

#222 - No control over parallisation

Issue - State: closed - Opened by SamuelLemay almost 2 years ago - 4 comments

#221 - Add flags to control xml output

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

#220 - Not writing all eigenvalues in XML file for NC/SOC calculations

Issue - State: closed - Opened by ahkole almost 2 years ago - 4 comments

#218 - Error in installation of SiestaMax-2.1.0

Issue - State: closed - Opened by ankush_hpushimla almost 2 years ago

#217 - OpenMP in assorted utils and a library

Issue - State: opened - Opened by jme52 almost 2 years ago - 2 comments

#216 - Util/Contrib

Issue - State: closed - Opened by arsalan-akhtar almost 2 years ago - 1 comment

#215 - CMake: inconsistent OpenMP in `Util/Optimizer`

Issue - State: closed - Opened by jme52 almost 2 years ago - 1 comment

#214 - "check"-type compilation fails with intel 2020.1

Issue - State: opened - Opened by fedepedron almost 2 years ago - 1 comment

#213 - CMake autodetection failing on some standard directories

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

#212 - Cray Fortran won't compile easy-fdict's `variable.f90`

Issue - State: opened - Opened by jme52 almost 2 years ago - 5 comments

#211 - Improvements to CMake documentation / output

Issue - State: opened - Opened by jme52 almost 2 years ago - 3 comments

#210 - Bug in reading of EIG file in eig2bxsf

Issue - State: closed - Opened by ahkole about 2 years ago

#209 - transiesta calculation

Issue - State: closed - Opened by 18942356404 about 2 years ago - 1 comment

#208 - TS: Stop if equilibrium integration contour does not include lowest eigenvalue.

Issue - State: opened - Opened by pfebrer about 2 years ago - 3 comments

#207 - Associating energies in bands output with correct bands

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

#206 - ELSI solver with NC/SOC calculations

Issue - State: opened - Opened by ahkole about 2 years ago - 1 comment

#205 - Problem with Zlib in Netcdf4 Install Script

Issue - State: opened - Opened by Kan-yu about 2 years ago - 1 comment

#204 - Error message during build

Issue - State: opened - Opened by tanoury1 about 2 years ago - 3 comments

#203 - Creation of many JOBS while running transiesta

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

#198 - Automatically constrain electrode atoms positions in TS MD.

Issue - State: opened - Opened by pfebrer over 2 years ago - 7 comments
Labels: transiesta

#197 - MDE file stores siesta energy even if it's a TS run.

Issue - State: opened - Opened by pfebrer over 2 years ago - 4 comments
Labels: Bug, transiesta

#196 - Most tests checks apparently fail due to change in k-grid cutoff output string

Issue - State: closed - Opened by jme52 over 2 years ago - 8 comments
Labels: Bug

#195 - Store all energies in a "dictionary"

Issue - State: opened - Opened by pfebrer over 2 years ago - 19 comments
Labels: code ehnancement

#194 - Enabling SIPS

Issue - State: opened - Opened by luca.sementa over 2 years ago

#193 - The hyperlink in the doc for developer generated by Doxygen is invalid

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

#191 - Is there a guide for understanding the code architecture?

Issue - State: closed - Opened by Alkrima over 2 years ago

#190 - failed to build the Util/Gen-basis

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

#189 - DM corruption across geometries while using OpenMP (was: improving scf convergence)

Issue - State: opened - Opened by luca.sementa over 2 years ago - 8 comments
Labels: Bug

#188 - conda version of parallel SIESTA doesn't install MPI

Issue - State: closed - Opened by Alkrima over 2 years ago - 4 comments

#187 - What is the best option to install SIESTA's dependencies?

Issue - State: closed - Opened by Alkrima over 2 years ago - 4 comments

#185 - Missing information in .cml output

Issue - State: closed - Opened by william-chem over 2 years ago - 8 comments
Labels: feature

#184 - Use byte_count in meshsubs/dhscf to estimate memory usage

Issue - State: opened - Opened by npapior over 2 years ago - 6 comments
Labels: feature

#183 - Deprecate TSHS files

Issue - State: opened - Opened by npapior over 2 years ago
Labels: Discussion

#182 - Remove initialization of array values in alloc module

Issue - State: opened - Opened by npapior over 2 years ago - 5 comments
Labels: code ehnancement

#181 - Error on installation in PSML-Support

Issue - State: closed - Opened by elder.viana.mota over 2 years ago - 1 comment

#180 - Update `m_cite` with new citations

Issue - State: opened - Opened by npapior over 2 years ago
Labels: documentation

#179 - fft slows down with OpenMP threading

Issue - State: closed - Opened by pfebrer over 2 years ago - 13 comments

#178 - Document coupling elements TS.DM.Update

Issue - State: closed - Opened by npapior over 2 years ago - 1 comment

#177 - Bad DM normalization (compiler (ifort) issue?)

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

#176 - Omm_bundle not up to date in rel-MaX-3

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

#175 - Diag.ParallelOverK can fail with many processors if the system is small

Issue - State: opened - Opened by pfebrer over 2 years ago - 7 comments
Labels: Discussion

#174 - Compilation fails with nfort

Issue - State: opened - Opened by pouillon over 2 years ago - 6 comments
Labels: Bug

#172 - Function naming issue in module, duplicate symbol: matrixswitch_m_copy_

Issue - State: opened - Opened by deep067 over 2 years ago - 4 comments

#171 - Cannot open module file 'm_psml.mod'

Issue - State: closed - Opened by sameeranjoshi over 2 years ago - 20 comments

#170 - Grid initialization crashes with floating point exceptions for certain numbers of MPI tasks

Issue - State: opened - Opened by ahkole over 2 years ago - 5 comments
Labels: Bug

#169 - Distribution of grid points and contiguity

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

#168 - Support a more standard input format

Issue - State: opened - Opened by pfebrer over 2 years ago - 5 comments
Labels: Discussion

#167 - VIBRA gives incorrect intensities

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

#166 - Possible memory leak in k_point_t

Issue - State: closed - Opened by garalb over 2 years ago - 7 comments

#165 - Energy density matrix

Issue - State: opened - Opened by npapior over 2 years ago

#164 - Standard reader for Siesta output files

Issue - State: opened - Opened by mbarbry over 2 years ago - 8 comments

#163 - Units of the quantities in the siesta.MD.nc

Issue - State: opened - Opened by kovalp over 2 years ago - 6 comments

#162 - Utility builds after psml-support merge

Issue - State: closed - Opened by npapior over 2 years ago - 15 comments

#160 - qspin dimension mismatch

Issue - State: closed - Opened by nils.wittemeier over 2 years ago
Labels: Bug

#159 - Improve performance of PDOS calculations

Issue - State: closed - Opened by nils.wittemeier almost 3 years ago - 12 comments
Labels: feature

#158 - Compilation Error/Compiler incompatibility: MPI/int_explorer

Issue - State: closed - Opened by nils.wittemeier almost 3 years ago - 1 comment
Labels: Bug

#156 - Make DFT+U work with spin-orbit coupling

Issue - State: opened - Opened by garalb almost 3 years ago - 1 comment
Labels: feature

#155 - Example execution error

Issue - State: closed - Opened by r_s_ almost 3 years ago - 9 comments

#154 - Problematic copyright notices from TranSIESTA

Issue - State: opened - Opened by mbanck almost 3 years ago

#153 - Clarify GPL-3 vs. GPL-3-or-any-later-version

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

#152 - VDW-KBM with spin-orbit calculation possible?

Issue - State: opened - Opened by eunjungko04 almost 3 years ago

#150 - Use LU factorization for determinant calculation

Issue - State: opened - Opened by npapior almost 3 years ago
Labels: wishlist

#146 - Total Energy is not conserved using TDDFT

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

#145 - Use procedure pointers to support callbacks more robustly

Pull Request - State: opened - Opened by garalb over 1 year ago - 3 comments

#144 - Storing grid data in double precision

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

#144 - Draft: Add symmetry support through spglib

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

#143 - Second round of Cray-related fixes

Pull Request - State: opened - Opened by fedepedron over 1 year ago - 3 comments

#143 - Missing f2kcli.o when compiling psml2psf converter

Issue - State: closed - Opened by ahkole almost 3 years ago - 2 comments

#142 - Energy is not consistent using TDDFT

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

#142 - Changing the default for BlockSize

Pull Request - State: opened - Opened by fedepedron over 1 year ago - 7 comments

#141 - Bug with SIESTA performance

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

#141 - Merge libfdf + units functionality after fixing conflicts

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

#140 - Bug with polarization orbital between SIESTA versions

Issue - State: closed - Opened by Kan-yu about 3 years ago - 7 comments