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Fixed a problem displayed as Mulliken Charge in the molecule display area when User Charge is loaded. Changed to use mpiexec. This enables the cleaning of the molecule with more than atoms by dividing into small segments added undo button, that replace the key word text to those before reading. Enabled to specify exceptions for Regenerate Bonds in Preference window. Increased the tolerance of cell parameters in the Interface Builder. Changed to clear the keyword column at the bottom right of the main window when setting OpenMX keywords.

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Fixed a bug that only a part of MAC addresses can be acquired in the 64 bit version. Fixed a bug that EnergLevel window is displayed at Cube Plot.

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Fixed a bug that the dipole moment vector becomes wrong for Wire display in 3D display. Fixed a bug that sander can not be executed with WSL. Fixed winmistar problem that scf. Set a menu bar in the Animation window. Fixed a problem that decompression failed after getting a large size over several hundred MB zip file at remote job execution.

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Changed to recognize outdir even if data-file. So that solvents are saved as mol2 format and the forcefiled type is specified on ForceField tab of Gromacs Keywords Setup.

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Changed 3D display to default. Fixed a problem that the symmetric point color was not set when doing Point Group Analysis in 3D view. Changed the timing to generate pdf of the OpenMX calculation result not when executing the job but when selecting various result analysis menu.

Fixed a bug that atoms highlighting did not return to normal even if [Edit]-[Partially Edit]-[Partially Delete] menu is canceld. Fixed part of the messages of the [Edit] menu operation.

Fixed a problem that a range check error occurred when opening the keyword setting window, after executing the calculation in which pseudo-potential files with different suffixes are mixed or after loading the pwin file for Quantum ESPRESSO.

Added a button to open the UserPref folder in the preference window. A molecular species whose number of molecules is one will be treated as the solute molecule. Fixed a bug that warning appeared for system containing water and protein when running Gromacs.

Changed to avoid errors that occur when there are adjacent atoms in fragments added in FragmentER.

Released a tutorial of the BoltzTraP interface. Enabled to read Hubbard keywords when reading OpenMX input file. Changed to warn when a file name contains space or multibyte characters when saving file. Enabled to read OrderN.

Revision History

Changed to generate mxout file saved after OpenMX execution by copying out file instead of std file. Changed to put axis vector to output of aspect ratio.

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Enabled to specify exceptions for Regenerate Bonds in Preference window. Adjusted the shaping of input with space characters when setting OpenMX keywords.

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Fixed a problem that saved picture by [File]-[Export]-[Image] becomes a picture a little before with 3D view. Fixed a problem displayed as Mulliken Charge in the molecule display area when User Charge is loaded.

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Changed to show the number of valence electrons calculated from the currently selected pseudo file, and if nbnd is less than the number of valence electronics, an error is issued in the Quantum ESPRESSO keyword setting window. Fixed a bug that the display was incorrect when pressing Symmetrize button of Point Group Analysis in 3D view. Made various display functions available in 3D.

Changed the message when creating a script of a template in the Remote Job Submission window. Changed to save the settings of perspective, space filling model, window size etc.

Fixed a problem that atom list was not updated when reading Gaussian’s Fchk file.