UNEX is a programming environment for investigation of molecular structure. We develop new and existing experimental methods and combine them to increase accuracy and precision of results. At the current stage the full support of gas electron diffraction (GED) investigations is provided, from the calibration of instruments and data reduction to the refinement of molecular structure. Additionally, rotational constants can be used solely or in combination with GED data for determination of molecular geometry.
Cite UNEX as
2019-10-14: More detailed reporting on group conflicts 2019-10-13: Manual updated 2019-10-10: Kill process in testing if timeout does not work 2019-10-04: Input numeration of params for pot functions starts from zero 2019-10-02: IntPlot: fixed detection of older UNEX output files 2019-10-01: Fixed refinement of mixtures with single atoms 2019-10-01: New format for printing settings of ED curves 2019-10-01: IntPlot: parsing of data depends on UNEX version 2019-10-01: IntPlot: detect UNEX version 2019-10-01: Fixed intensity calculations for single atoms
2019-10-17: Added pi mpi test 2019-10-17: Set proper error code for MPI testing scripts 2019-10-17: Implemented MPI::barrier() and MPI::allreduce() 2019-10-16: scimark() and mbandwidth() have been moved to Benchmark pkg 2019-10-16: Do not define number of args for cfunc 2019-10-16: Started implementation of Benchmark package 2019-10-16: Renamed some files in stdlib 2019-10-16: Updated detection of macOS Catalina 2019-10-16: Modified closing tag for udocs 2019-10-16: Refine ret codes in uptesting