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Open3DGRID full changelog

Open3DGRID full changelog

Open3DGRID 2.3 released Nov 30, 2015 (New Release)
Corrected the implementation of the van der Waals term to be adherent to the original MMFF94 papers
Fixed a bug in the way environment variables were dealt with under Windows (which under certain conditions could trigger segmentation faults in launching external programs)
Added missing entries in keywords.h
The import type=GRID_DX format was renamed to OPENDX
The OPENDX format was added to the export keyword
Open3DGRID 2.24 released Jun 19, 2013 (New Release)
· A bug which caused abrupt program exit when PyMOL was closed while Open3DGRID was still running was fixed
· Linking against libminizip is now optional
Open3DGRID 2.23 released Jan 25, 2013 (New Release)
· A bug in the import type=DEPENDENT keyword which caused an error message whenever attempting to import multiple dependent variables was fixed
Open3DGRID 2.22 released Jan 4, 2013 (New Release)
· The new type=MOE_GRID parameter was added to the prepare keyword to allow preparing a shape vector for the computation of interaction potentials within MOE using the same grid box settings as defined in Open3DQSAR
· The new type=MOE_GRID parameter was added to the import keyword to allow importing in Open3DQSAR the interaction potential grids computed within MOE
· The WriteMOEGRID.svl SVL script has been added to the util folder
· Minor bugfixes all over
Open3DGRID 2.21 released Sep 13, 2012 (New Release)
· Fixed a bug which affected the Windows version on start when the program is installed in a location whose path contains spaces
· Fixed a regression in the calc_field() function introduced in version 2.2
· Fixed a bug in the import_dependent() function
· Fixed a bug affecting the import type=SDF keyword, which upon completion claimed to have imported a MOL2 file
Open3DGRID 2.2 released Aug 16, 2012 (New Release)
· Added support to COSMOsar3D descriptor calculation from within Open3DGRID via the calc_field type=cs3d keyword
· Added compressed file support (GZIP, ZIP formats)
· Added the rototrans keyword to carry out rotations/translations on selected objects
· Dropped GAFF support
· Added keyword and parameter shell-like TAB completion in interactive mode
· Largely improved performance with O3_SAVE_RAM=y using OS-specific kernel-managed page files
· More efficient scheduling of calc_field tasks was implemented
· Fixed a bug which might trigger a false grid mismatch error when importing unformatted grid cube files
· Changed regex's into shell-like file patterns for import type={FORMATTED_CUBE,UNFORMATTED_CUBE}
· Open3DGRID was linked against the updated versions of ATLAS (3.10.0) and LAPACK (3.4.1) libraries
Open3DGRID 2.105 released Feb 20, 2012 (New Release)
· Support for formatted/unformatted cube files containing MOs was added to the import type=GAUSSIAN_CUBE/GAMESS_CUBE keywords through the mo parameter
· The box keyword now supports also [x,y,z]_nodes parameters as alternative to [x,y,z]_end
· The GAMESS-US ericfmt.dat file is now expected to be in the auxdata folder inside the main GAMESS folder
· Fixed a couple of bugs which might trigger divisions by zero in the zero and scale_x_vars keywords under certain circumstances
· Fixed a bug in the import type=GRID_ASCII keyword which prevented it from working
· Fixed a bug which might prevent certain GAUSSIAN versions from being correctly launched from within Open3DGRID
Open3DGRID 2.102 released Oct 20, 2011 (New Release)
· Fixed a bug which prevented restoring the default terminal color on exit on *NIX platforms
· Added the --term command line switch to toggle terminal mode; this results in default terminal colors to be used for text and, on Windows, in preventing a new CMD window from being spawned on start
Open3DGRID 2.101 released Sep 5, 2011 (New Release)
· Replaced the dependency from the obsolete termcap library with the one from the ubiquitous curses library on Linux, Solaris, Mac OS X and FreeBSD platforms
Open3DGRID 2.1 released Sep 5, 2011 (New Release)
· Added support to TURBOMOLE for QM calculations to the calc_field and prepare commands

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Full Open3DGRID 2.3 details

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