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
#257 - Implementation of Psolver: clarification on Transition region is needed
Issue -
State: opened - Opened by m.garcia1 over 1 year ago
#256 - Implementation of Psolver: cavity SCCS makes the code crash
Issue -
State: opened - Opened by m.garcia1 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
#251 - Error in compilation of siesta-psml-support/atom.F code with fujitsu compiler
Issue -
State: opened - Opened by kedarshk over 1 year ago
#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
#241 - Revisit madelung.f for energy corrections in charged molecule/atom calculations
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
#233 - Generalize path-related operations so that they work on non-posix systems (e.g. Windows)
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
#186 - class spData3D does not store sparse dimension when created from dimensions
Issue -
State: closed - Opened by nils.wittemeier over 2 years ago
#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
#173 - VCA mixps error with some converted Psuedo Dojo (.psml) -> (.psf) pseudopotentials
Issue -
State: closed - Opened by adarr567 over 2 years ago
- 1 comment
#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