KO
|
EN
gitlite — search
Search
#python
#java
#python3
#arduino
#golang
#machine-learning
#rust
#html
#flask
#javascript
#seismology
#nodejs
xopt
★ 11
Open GitHub ↗
eXternal OPTimizer for quantum chemistry
Download README (.md)
Explore Similar Repositories
the-f-tool
:
No description available.
MeDriAnchor
:
The (Me)tadata (Dr)iven (Anchor) Model
aem-dispatcher
:
No description available.
andromon-linux
:
USB driver for android device with AOA protocol to use it as monitor, keyboard or mouse
UIAutomation-Jumblify
:
Introduction to iOS Testing With UI Automation
// repository documentation
Was this content helpful?
★ 0
(0 ratings)
Select Rating:
★
★
★
★
★
Submit Feedback
Recent Feedback
×
Download README
Do you want to download the
README.md
file for
xopt
?
Download (.md)
# XOPT - an eXternal OPTimizer  ## 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 `$FC` variable `-DCmake_Fortran_COMPILER=` flag or using one of the following flags * -DGNU=ON (gfortran) * -DINTEL=ON (ifort) * -DPGI=ON (pgfortran) One can help the BLAS/LAPACK autodetection setting the MATHROOT variable in the shell. Alternatively, building via Makefile is still possible (see configs/Makefile.xxx for examples). ## Manual Execute `xopt -h` for command line options. Online documentation (unfinished): [](http://xopt.readthedocs.io/en/latest/?badge=latest) Check `Manual.pdf` for complimentary options. ## customatization getgrad.f90 contains most of the system calls which might need adaption to your work environment. Most system calls can also be set in `$HOME/.xoptrc`. See also the online documentation.
