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XOPT - an eXternal OPTimizer

CI

Purpose

The goal is to proving a robust optimizer for quantum chemical and semi-empirical method that is suitable for large and complex molecules.

Notes/Versions

The current version (2.0 beta) is under continuous development and no warranty for correctness can be given. It is a significant extension and re-write of the legacy version published in H. Kruse, J. Sponer PCCP, 2015,17, 1399-1410 that introduced the approach of restrained optimizations for biomolecules.

build

Standard way of building is using cmake:

cmake -H. -Bobjdir <flags>
cmake --build objdir

Available compiler flags are:

  • -DBLAS=MKL/OpenBLAS/Generic Compiler can be set via $FC variable -DCmake_Fortran_COMPILER= flag or using one of the following flags
  • -DGNU=ON (gfortran)
  • -DINTEL=ON (ifort)
  • -DPGI=ON (pgfortran)

One can help the BLAS/LAPACK autodetection setting the MATHROOT variable in the shell.

Alternatively, building via Makefile is still possible (see configs/Makefile.xxx for examples).

Manual

Execute xopt -h for command line options. Online documentation (unfinished): Documentation Status Check Manual.pdf for complimentary options.

customatization

getgrad.f90 contains most of the system calls which might need adaption to your work environment. Most system calls can also be set in $HOME/.xoptrc.

See also the online documentation.