UNEXTitle

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

Recent activity

UNEX 1.6

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

UNEX 2.0

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
UNEX@SomoniPeak
UNEX and its main developer Yury Vishnevskiy (on the right) at the top of Ismoil Somoni Peak (7495 m) on Aug 9, 2017.