IGMPlot website

Revision history

• 3.0.8:
  Parser of ADF wavefunction (binary adf.rkf can be directly read now), STO treament instead of GTO (wfx, wfn)
  Integrated deltag scores have now rotational invariance within the promolecular and QM mode
  Bug fixed in research of critical point, convergence was not always reached, lack of accuracy now resolved
  In promolecular mode, the smallest molecule is automatically detected and the grid is built around it with a buffer
  
  
• 3.0.4:
  Gnuplot scripts are now automatically generated by IGMPlot to draw 2D-plot interaction signatures
  Significant acceleration of the code has been obtained by code optimisation
  Benchmark results are now available
  Bug fixed: the parameters of the CUBE keywords were not always correctly exploited
  
  
• 3.0.3:
  Compilation error on certain Linux versions fixed
  Step-by-Step tutorials have bee added to the website
  Bug fixed: to account for the new PEAKFOCUSINTRA and PEAKFOCUSINTER keywords in writing cubes in promolecular mode
  
  
• 3.0.1:
  Improved output
  Bug fixed: the Hirshfeld partition is now restricted to atoms of periods 1-3
  
  
• 3.0:
  Critical point search analysis
  Atomic Degree Of Interaction (DOI)
  Implementation of the Hirshfeld-based ED gradient partition
  qg new local descriptor (the "quotient" twin of the deltag "difference" descriptor) reported in the igm.dat outputfile
  New PEAKFOCUSINTRA and PEAKFOCUSINTER keywords
  Atomic decomposition of the intermolecular interactions in QM mode
  CUTOFF default changed to 0.4 to print in the igm.dat file
  BAF replaced by the Pair Density Asymmetry (PDA)
  Integrated deltag scores have now rotational invariance
  bugs fixed
  
  
• 2.6.9b:
  Indicative timings and logs for the set of samples made available
  Promolecular electron density still improved at intermediate range for Te, I and Xe
  
  
• 2.6.9:
  Promolecular electron density parameterized for atoms Te, I and Xe of period 5
  BAF calculation finalized, based on valence electron density
  Maximum of dg displayed on the dg scale
  Improved output display
  standalone script vmdpath to automatically adjust a vmd file session to the current path
  standalone python script IGMPLOT_test_samples.py to run automatically all IGMPlot samples
  
  
• 2.6.7:
  IBSI and BAF calculations implemented
  new FRAG2 keyword
  new CUBEFRAG keyword
  IGM integration scheme
  energy estimation in promolecular mode
  WFX file format now supported
  color scale adapted within the atomic decomposition scheme
  accelerated performances
  bugs fixed
  
  
• 2.4.2:
  Bug fixed in function addAtom (ProgData.cpp) to allow for atom with Z > 36 for wfn electron density
  Bug fixed in reader.h; the atom array has been extended to all atoms of the periodic table
  Bug fixed in IGMPLot to deal with WFN input files with more than 99 atoms
  The deprecated getExecPath function has been removed from output.h and output.cpp.
• 2.4.1:
  Precision choice has been disable (only double are allowed now)
  No [0-9]f and .f remaining
  Promolecular electron density computation extended to period 4. Able to predict low-density only (non-covalent domain). It cannot be used to describe covalent (nor metal coordination) situations.
• 2.3:
  Line parameter management improved
  Limited ouput size added (2048MB by default) with --limit line parameter for the web IGMPlotOnDemand webserver
• 2.2.2:
  Improved: paralleling / dynamic scheduling
  Improved: isInMoleculeA called npri times --> bool array
  Improved: eps value in eig3.cpp only computed once
• 2.2.1 :
  Number of threads used displayed
  Debugged: percentage of completion (more often in quantum and less in promolecular)
• 2.2:
  Parallel version of the quantum implementation of the IGM approach
  Debugged: percentage of completion
  Bug fixed in vmd scripts generation (viewpoint management)
• 2.1:
  Dynamic computation of maximum values for dG intra/inter values for adapting iso surfaces in vmd files (promolecular and quantum)
  Display of percentage of completion implemented
• 2.0:
  Quantum approcah implemented : IGM from electron density coming from a wave function calculation
  File writing improvement
  Compilation complient with GNU, Intel and Portland compiler
  Hessien eigenvalues/vectors computed thanks to free source code (eig3)
  No need to use cpp11 compilation flag
  No inline function
  Intel VTune analysed for optimization
• 1.0:
  Promolecular parallel computation for GNU compiler

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