Siesta 4.0.1

Bug fixes for the 4.0 release series.

Milestone information

Project:
Siesta
Series:
4.0
Version:
4.0.1
Released:
2017-07-04  
Registrant:
Nick Papior
Release registered:
2017-07-04
Active:
No. Drivers cannot target bugs and blueprints to this milestone.  

Download RDF metadata

Activities

Assigned to you:
No blueprints or bugs assigned to you.
Assignees:
3 Alberto Garcia, 23 Nick Papior
Blueprints:
No blueprints are targeted to this milestone.
Bugs:
27 Fix Released

Download files for this release

After you've downloaded a file, you can verify its authenticity using its MD5 sum or signature. (How do I verify a download?)

File Description Downloads
download icon siesta-4.0.1.tar.gz (md5, sig) Code, documentation, and examples 7,418
last downloaded 11 days ago
download icon siesta.pdf (md5, sig) Manual for Siesta 1,056
last downloaded 4 days ago
Total downloads: 8,474

Release notes 

Release Notes for Siesta-4.0.1 (July 2017)

This version corrects some issues found in the 4.0 release:

* Better standard compliance in code structure

* Fix bug related to SlabDipoleCorrection which couldn't be turned off (lp:1630827)

* Fix non-collinear bandstructure calculations (lp:1636100)

* Fix for 'nodes' basis generation option (lp:1625725)

* Fixes VCA mixing of pseudos (lp:1633039)

* Fixes integer energy specifications in ProjectedDensityOfStates block (lp:1657584)

* Added print-outs when GridCellSampling is used

* TBtrans_rep changed the written DOS units to 1/eV (they were in 1/Ry)

* Fix for Bader charge analysis (lp:1656273)

* Fix memory problem when memory usage close to limit (lp:1665294)

* Forced Diag.ParallelOverK to false if non-collinear spin configuration (lp:1666428)

* Updated Eig2DOS to be more like gnubands (options are the same)

* Added Geometry.Must.Converge flag to ensure the relaxation has converged

* Enabled internal walltime check to forcefully stop SIESTA after a
  certain limit.

* Updates and fixes for Util/STM/ol-STM
 - Fix wrong fftw call
 - Enabled direct reading of WFSX files

* Added new interpolation option to Util/Macroave

To see the other changes introduces to the 4.0 release series
please see this page:

   http://launchpad.net/siesta/4.0/4.0

Changelog 

View the full changelog

The changelog is present in the tar-ball and comes in two variants. Each changelog is with respect to the 4.0 version.

Files:
- CHANGES, a subset of all commits and their commit logs
- CHANGES_DETAILED, a complete detailed list of commits logs

0 blueprints and 27 bugs targeted

Bug report Importance Assignee Status
1619437 #1619437 g95 compiler failing 4 Medium Alberto Garcia  10 Fix Released
1619437 #1619437 g95 compiler failing 4 Medium Nick Papior  10 Fix Released
1625725 #1625725 "PAO.BasisType nodes" does not work properly with siesta 4.0 4 Medium Alberto Garcia  10 Fix Released
1625725 #1625725 "PAO.BasisType nodes" does not work properly with siesta 4.0 4 Medium Nick Papior  10 Fix Released
1633039 #1633039 VCA Utility fails with the interpolation scheme 4 Medium Nick Papior  10 Fix Released
1633039 #1633039 VCA Utility fails with the interpolation scheme 4 Medium Nick Papior  10 Fix Released
1636100 #1636100 Bands calculation of non-collinear 4 Medium Nick Papior  10 Fix Released
1636100 #1636100 Bands calculation of non-collinear 4 Medium Nick Papior  10 Fix Released
1656273 #1656273 Inappropriate model core charges for Bader analysis 4 Medium Alberto Garcia  10 Fix Released
1657584 #1657584 PDOS block gives no warning with integer energies 4 Medium Nick Papior  10 Fix Released
1657584 #1657584 PDOS block gives no warning with integer energies 4 Medium Nick Papior  10 Fix Released
1665294 #1665294 Temporary arrays on large grids -> seg-fault 4 Medium Nick Papior  10 Fix Released
1665294 #1665294 Temporary arrays on large grids -> seg-fault 4 Medium Nick Papior  10 Fix Released
1666219 #1666219 Gridcell sampling and electric-field 4 Medium Nick Papior  10 Fix Released
1666219 #1666219 Gridcell sampling and electric-field 4 Medium Nick Papior  10 Fix Released
1666428 #1666428 Diag.ParallelOverK and non-colinear spin 4 Medium Nick Papior  10 Fix Released
1666428 #1666428 Diag.ParallelOverK and non-colinear spin 4 Medium Nick Papior  10 Fix Released
1660553 #1660553 Siesta completes and errors on touch 0_NORMAL_EXIT 5 Low Nick Papior  10 Fix Released
1660553 #1660553 Siesta completes and errors on touch 0_NORMAL_EXIT 5 Low Nick Papior  10 Fix Released
1661562 #1661562 Space in SystemLabel 5 Low Nick Papior  10 Fix Released
1661562 #1661562 Space in SystemLabel 5 Low Nick Papior  10 Fix Released
1685169 #1685169 Uninitialized variable giving SIGFPE 5 Low Nick Papior  10 Fix Released
1685169 #1685169 Uninitialized variable giving SIGFPE 5 Low Nick Papior  10 Fix Released
1630827 #1630827 DipoleCorrection is always true for slab 6 Wishlist Nick Papior  10 Fix Released
1630827 #1630827 DipoleCorrection is always true for slab 6 Wishlist Nick Papior  10 Fix Released
1658518 #1658518 could not compile with PGI compiler 1 Undecided Nick Papior  10 Fix Released
1658518 #1658518 could not compile with PGI compiler 1 Undecided   10 Fix Released
This milestone contains Public information
Everyone can see this information.