lp:~albertog/siesta/4.0-aiida

Branch merges

Propose for merging

No branches dependent on this one.

Related source package recipes

No recipes using this branch. (?)

Create packaging recipe

Related snap packages

Related bugs

Related blueprints

533. By Alberto Garcia on 2017-06-30

Remove contents of MESSAGES file at initialization

532. By Alberto Garcia on 2017-06-30

Sync to 4.0--521

531. By Alberto Garcia on 2017-05-15

Enhance the MESSAGES interface

A number of enhancements (design still fluid):

-- Upon a termination due to time limit, the scf convergence
   is also checked, and another (fatal) error can be raised.

-- A similar check for geometry convergence in the time-limit
   check in 'siesta_move'.

530. By Alberto Garcia on 2017-05-15

Document walltime warnings. Set slack to 5 seconds

529. By Alberto Garcia on 2017-03-22

Add arch.make suitable for fortran-mpi Docker image

528. By Alberto Garcia on 2017-03-12

Fixes for compilation

Use a 'local_sys.{f,F}' file in Util programs and
SiestaXC to decouple them from the extra functionality
in the top-level sys.F file (particularly the CML closing
operations).

Remove the dependency of 'alloc.o' on 'debugmpi'.

Add '.c' to .SUFFIXES in 'arch.make.in'

527. By Alberto Garcia on 2017-03-11

Remove empty directories. Put README in Obj

526. By Alberto Garcia on 2017-03-11

Shorten a line in siesta_forces

525. By Alberto Garcia on 2017-03-10

Add mnemonic codes scf and time warnings and errors

524. By Alberto Garcia on 2017-03-08

Remove cml dependency in SiestaXC