v0.3.1-alpha

General

• Bug fixes
• qmckl_dgemm integration
• Documentation
• Added qmckl_mo_basis_select_mo
• Introduced Python API
• Make eN scaling nucleus-specific in Jastrow
• Cleaned VFC probes
• Accelerated AO: sparse AO contraction coefficients

Fortran

• Fortran interface for qmckl_last_error
• Fortran interface for Jastrow
• Moved qmckl_f.F90 into include

Configure

• Maintainer mode checks the presence of a dummy file
• Improve configure
• Add options for PGCC and PGF90 compilers
• Added --disable-doc to configure
• Make --with-openmp default
• Added --without-python