libMBD 0.12.8

Fixed

• Compatibility with MPICH 4.x

libMBD 0.12.7

Changed

• Libmbd renamed to libMBD

Libmbd 0.12.6

Added

• Ewald cutoff scaling to Python/C API
• Density evaluation to Python/C API
• Access to intermediate vdW params to Python/C API

Libmbd 0.12.5

Fixed

• python -m pymbd when run under MPI

Libmbd 0.12.4

Added

• Support for mpi_f08
• Support for Python 3.10

Fixed

• Compilation for CMake<3.18

Libmbd 0.12.3

Added

• Honoring existing dependency targets when part of a host build
• --repeat to pymbd.benchmark
• pkg-config support for ELSI

Removed

• Support for CMake<3.14

Libmbd 0.12.2

Added

• LIBMBD_LOG_LEVEL environment variable
• pymbd.fortran.print_timing() and C API cmbd_print_timing()
• python -m pymbd.benchmark

Fixed

• MPI issues from exceptions when k-point parallelization
• Missing vdW parameters for f-block elements

Libmbd 0.12.1

Added

• API: Exception integer codes

Libmbd 0.12.0

Added

• MPI parallelization for TS
• API for gradients w.r.t. vdW parameters
• Scalapack support for RPA evaluation
• API to switch on/off calculation of forces

Libmbd 0.11.0

Added

• Ewald evaluation of pairwise dispersion
• Analytical gradients w.r.t. coordinates, lattice vectors, and vdW parameters for TS

Removed

• Parameters in mbd_input_t related to real-space evaluation of TS
• Parameters in mbd_input_t related to numerical evaluation of TS gradients