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

2020-04-08:  Increase allowed time for tests
2020-04-07:  Print errors for amplitudes in PRINT=TERMS
2020-04-07:  Code formatting
2020-04-07:  Calculate ExpErrors in W12 procedures
2020-04-07:  Implemented calculation of ExpErrors in W2.
2020-04-06:  Finer control with CalcFuncProportion
2020-04-03:  Test/memtest updated syntax for skipping tests
2020-04-03:  Skip memcheck for another too long test
2020-04-02:  Added BglPrintRaw
2020-03-25:  Manual updated

UNEX 2.0

2020-04-03:  Uptest: cleanup old zip files with docs
2020-03-26:  Process changes.txt for UNEX1 in Uptest
2020-03-23:  GMP updated to 6.2.0
2020-01-24:  Fixed in-source starting scripts for macOS
2020-01-23:  Use universal starting script in *NIX
2020-01-22:  In update script for *NIX curl can be used
2020-01-18:  Implemented FVector#eq_eps
2020-01-18:  Docs updated
2020-01-18:  Docs added
2020-01-16:  Testing and documenting MPI::barrier
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.