| 2022-10-02 |
Toshi Nagata | Start implementing JANPA integration with Psi4 |
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| 2022-10-01 |
Toshi Nagata | hartree_to_kcal() and similar methods are implemented |
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| 2022-09-25 |
Toshi Nagata | Handling of script menu items are improved (hopefully) |
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| 2022-09-25 |
Toshi Nagata | Psi4 execution is improved (avoid duplicate import... |
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| 2022-09-19 |
Toshi Nagata | Compiler warnings are mostly removed. |
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| 2022-02-23 |
Toshi Nagata | Handling of IntGroup's in some Molecule methods are... |
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| 2022-01-27 |
Toshi Nagata | All Ruby strings now have default external encoding |
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| 2022-01-18 |
Toshi Nagata | Fix unexpected crash when progress dialog is hidden... |
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| 2021-12-25 |
Toshi Nagata | ORTEP silently fails with non positive-definite B.... |
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| 2021-12-25 |
Toshi Nagata | Calling subprocess sometimes causes a crash. Hopefully... |
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| 2021-12-20 |
Toshi Nagata | Win: Ruby: default external encoding is set before... |
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| 2021-11-14 |
Toshi Nagata | Batch mode is implemented (still testing) |
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| 2019-08-17 |
toshinagata1964 | Windows: the installer now can install 64bit or 32bit... |
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| 2019-08-17 |
toshinagata1964 | About dialog is improved. |
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| 2019-08-16 |
toshinagata1964 | Ruby document is updated. |
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| 2016-09-08 |
toshinagata1964 | export_graphic now allows specification of the width... |
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| 2016-09-07 |
toshinagata1964 | cubegen now accepts mo=0, which means 'arbitrary vector' |
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| 2016-05-09 |
toshinagata1964 | Debug code in s_Kernel_Backquote was removed. |
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| 2016-05-09 |
toshinagata1964 | Encoding exception was caused while reading a file... |
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| 2016-05-09 |
toshinagata1964 | Ruby: Kernel#backquote now sets the exit status of... |
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| 2016-04-27 |
toshinagata1964 | A CIF file with multiple structures now can be processe... |
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| 2014-11-15 |
toshinagata1964 | On create_graphic with :poly argument, handling of... |
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| 2014-10-06 |
toshinagata1964 | The settings in the MO surface dialog is now kept after... |
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| 2014-09-26 |
toshinagata1964 | Ruby#listen is now obsolete, and the message mechanism... |
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| 2014-09-24 |
toshinagata1964 | Ruby dialog class is being restructured. The source... |
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| 2014-09-12 |
toshinagata1964 | Implement loading/saving of graphiobjects from/to mbsf... |
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| 2014-09-12 |
toshinagata1964 | Clean up the ruby_bind.c file (particularly definition... |
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| 2014-09-08 |
toshinagata1964 | Molecule#insert_graphic is implemented. create/insert... |
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| 2014-08-25 |
toshinagata1964 | IO#gets_any_eol (called from the customized version... |
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| 2014-07-11 |
toshinagata1964 | export_graphic is implemented as a Ruby command |
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| 2014-06-29 |
toshinagata1964 | The electron density surface can be drawn by create_sur... |
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| 2014-06-26 |
toshinagata1964 | The MO information is now stored in the mbsf file. |
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| 2014-06-19 |
toshinagata1964 | Show MO Surface dialog is updated (hopefully improved) |
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| 2014-06-19 |
toshinagata1964 | Show MO Surface dialog is implemented. |
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| 2014-06-14 |
toshinagata1964 | On importing Gamess output, the energy values are read... |
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| 2014-06-13 |
toshinagata1964 | Extra properties (assignable for each frame) are introd... |
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| 2014-06-08 |
toshinagata1964 | set_surface_attr now accepts attributes :color and... |
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| 2014-06-05 |
toshinagata1964 | The atomic radii for graphical display are corrected... |
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| 2014-05-27 |
toshinagata1964 | create_surface is somewhat improved (looks like working) |
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| 2014-05-21 |
toshinagata1964 | Creating MO surface is improved (not much tested yet) |
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| 2014-05-20 |
toshinagata1964 | Start implementing MO surface display: Molecule.create_... |
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| 2014-04-26 |
toshinagata1964 | Ruby: get_mo_coefficients and get_mo_energy are impleme... |
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| 2014-04-25 |
toshinagata1964 | backquote in MSW is not working well (still under inves... |
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| 2014-04-04 |
toshinagata1964 | GAMESS dialog is modified so that manual editing is... |
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| 2014-03-28 |
toshinagata1964 | Ruby: $error_history global variable is introduced... |
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| 2014-03-28 |
toshinagata1964 | Handling of string encoding in Ruby scripts is improved. |
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| 2014-03-28 |
toshinagata1964 | Ruby errinfo should be cleared before beginning new... |
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| 2014-03-27 |
toshinagata1964 | Embedded Ruby: problems with encoding is being fixed... |
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| 2014-03-21 |
toshinagata1964 | Obsolete codes are removed |
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| 2014-03-17 |
toshinagata1964 | Line/Ball-and-stick/Space-filling modes are implemented |
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| 2014-03-16 |
toshinagata1964 | 'Show' menu is renamed to 'View'. 'Show...' menus are... |
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| 2014-03-15 |
toshinagata1964 | Script menu handling is improved |
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| 2014-03-10 |
toshinagata1964 | Ruby Dialog: behavior of the close button is improved... |
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| 2014-03-04 |
toshinagata1964 | Build on MinGW/Windows now succeeds |
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| 2014-02-16 |
toshinagata1964 | $stdout.flush and $stderr.flush are implemented; nothin... |
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| 2014-02-16 |
toshinagata1964 | 'proc' is replaced with 'lambda' for creating a Proc... |
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| 2014-02-15 |
toshinagata1964 | Ruby: Molecule#expand_by_symmetry is modified so that... |
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| 2014-02-04 |
toshinagata1964 | Mac: the ruby console does not work well when the Input... |
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| 2014-02-04 |
toshinagata1964 | Behavior of Ruby Console is improved. |
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| 2014-02-03 |
toshinagata1964 | Embed ruby 2.0 instead of 1.8.7 |
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| 2014-01-30 |
toshinagata1964 | Ruby: Molecule#find_close_atoms is modified so that... |
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| 2014-01-15 |
toshinagata1964 | Cleanup Makefiles. Molby_command (on Mac) build target... |
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| 2013-11-16 |
toshinagata1964 | Best fit planes dialog is modified again; the dialog... |
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| 2013-11-16 |
toshinagata1964 | Bond/Angle with Sigma dialog is overhauled (now working). |
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| 2013-11-01 |
toshinagata1964 | Kernel#call_subprocess and Molecule#call_subprocess_asy... |
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| 2013-10-11 |
toshinagata1964 | Guess UFF parameters dialog is improved. |
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| 2013-09-27 |
toshinagata1964 | Ruby dialog capabilities are added: the items can now... |
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| 2013-08-27 |
toshinagata1964 | Vdw and Vdw-pair parameters can now have atom indices... |
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| 2013-08-10 |
toshinagata1964 | Implement load/save/set/get of bond order information. |
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| 2013-08-10 |
toshinagata1964 | Molecule#fragments is implemented. Molecule#fragments... |
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| 2013-08-10 |
toshinagata1964 | ParameterRef#eps14 wrongly returned eps instead of... |
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| 2013-08-01 |
toshinagata1964 | Resize of the Ruby Dialog is improved (still experiment... |
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| 2013-06-29 |
toshinagata1964 | Ruby: Molecule#call_subprocess_async and Kernel#backquo... |
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| 2013-06-17 |
toshinagata1964 | Molecule#remove_improper is modified so that it can... |
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| 2013-06-13 |
toshinagata1964 | Kernel#show_console_window, Kernel#hide_console_window... |
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| 2012-11-27 |
toshinagata1964 | Bond creation is updated so that duplicate bond/angle... |
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| 2012-11-27 |
toshinagata1964 | Copyright statement was updated to include FFTW. |
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| 2012-11-20 |
toshinagata1964 | Some wrong behavior of PME calculation is fixed. |
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| 2012-11-19 |
toshinagata1964 | An error in PME energy calculation is corrected. MDArea... |
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| 2012-11-19 |
toshinagata1964 | Error message in Molecule#atoms[] was not working.... |
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| 2012-11-11 |
toshinagata1964 | Particle Mesh Ewald is being implemented (still not... |
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| 2012-11-01 |
toshinagata1964 | '==' operator is defined for Parameter, ParameterRef... |
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| 2012-10-31 |
toshinagata1964 | Parameter#lookup (and related methods) can now look... |
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| 2012-10-31 |
toshinagata1964 | History functionality is available in the Ruby console... |
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| 2012-10-31 |
toshinagata1964 | Parameter methods angle, angles, bond, bonds, etc.... |
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| 2012-10-30 |
toshinagata1964 | Expanding by symmetry (and loading cif file) was not... |
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| 2012-10-30 |
toshinagata1964 | Attribute table was not updated correctly after revert... |
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| 2012-10-29 |
toshinagata1964 | Remove previous pi-anchor codes. |
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| 2012-10-29 |
toshinagata1964 | Pi anchor implementation is done. |
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| 2012-10-29 |
toshinagata1964 | New implementation of pi anchor atoms is close to compl... |
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| 2012-10-28 |
toshinagata1964 | New create_pi_anchor method is implemented (but not... |
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| 2012-10-28 |
toshinagata1964 | The load/save codes are rewritten, so that the error... |
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| 2012-10-26 |
toshinagata1964 | Another implementation of pi-anchor is being tried... |
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| 2012-10-25 |
toshinagata1964 | Pi atom positions are now cached within the piatom... |
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| 2012-10-25 |
toshinagata1964 | Merging/unmerging molecules are extensively revised... |
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| 2012-10-24 |
toshinagata1964 | Connection check is rewritten to include the pi anchor... |
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| 2012-10-23 |
toshinagata1964 | The third argument to Molecule#get_coord_from_frame... |
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| 2012-10-23 |
toshinagata1964 | Handling of buildInfo.txt and revisionInfo.txt are... |
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| 2012-10-23 |
toshinagata1964 | Molecule#get_coord_from_frame now always tries to copy... |
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| 2012-10-22 |
toshinagata1964 | Kernel#exit is now untouched in the command line versio... |
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