We are pleased to announce Siesta 5.0.1, the first point release of Siesta 5.0.
Siesta 5.0.1 incorporates the following changes:
- Further improvements to the cmake infrastructure:
- Enabled compatibility with shared projects (Note that building SIESTA as a
shared library is not compatible with FLOOK yet).
- Enabled manual integer and real kind especification for MPI interfaces.
- Fixed libhsx name (previously “liblibhsx”).
- Fixed Scalapack/MPI priorities, now CMake will not look for Scalapack if a
serial compilation was asked for.
- Added detection of missing valence PAO:
- When users fail to provide a valence orbital in the PAO.Basis block that
should be occupied, SIESTA will print an error.
- If the shell is empty, SIESTA will print a warning and populate the existing
orbitals accordingly.
- This also includes checks for the presence of semicore states that might be
required by the pseudopotential.
-
Fixed the fallback mechanism for polarization orbital generation when extra
semicore states are present (“pol_ptr not associated” error).
-
Further fixes for CODATA standardization in Wannier-related routines.
-
Added clarifications on Spin magnetic moment definition and units.
-
Added further clarifications on backwards compatibility for basis set
generation defaults.
-
Fixed TSHS version determination errors with certain compilers.
-
Increased robustness for ION file read, without relying on iostat to see
if some piece of information is present in the file.
-
Fixed SiestaAsSubroutine examples and updated test scripts.
-
Removed E_bs debug printing.
- Fixed involuntary printing of the output EPSIMG file.