2012-11-23 |
toshinagata1964 | Building instructions and makefiles are updated. |
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2012-11-22 |
toshinagata1964 | Handling of GAMESS basis set is modified. The 'external... |
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2012-11-22 |
toshinagata1964 | Calculation of reciprocal cell parameter was incorrect... |
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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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2012-11-19 |
toshinagata1964 | MDArena#use_ewald, ewald_beta, ewald_grid, ewald_freq... |
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2012-11-14 |
toshinagata1964 | (Retry committing) Particle mesh Ewald (still in progress) |
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2012-11-14 |
toshinagata1964 | (Re-retry committing) expand_by_symmetry was not workin... |
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2012-11-14 |
toshinagata1964 | Particle mesh Ewald (still in progress) |
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2012-11-14 |
toshinagata1964 | (Retry committing) expand_by_symmetry was not working... |
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2012-11-14 |
toshinagata1964 | expand_by_symmetry was not working correctly when no... |
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2012-11-12 |
toshinagata1964 | Change in Antechamber/Resp dialog: molecular charge... |
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2012-11-12 |
toshinagata1964 | In calling a subprocess, a wait of 10 msec is inserted... |
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2012-11-11 |
toshinagata1964 | Particle Mesh Ewald is being implemented (still not... |
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2012-11-02 |
toshinagata1964 | Suppress output of pi-anchors when generating GAMESS... |
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2012-11-02 |
toshinagata1964 | Utility methods Enumerable#sum and Enumerable#average... |
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2012-11-01 |
toshinagata1964 | When new bonds are created, angles of type X-##-##... |
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2012-11-01 |
toshinagata1964 | Parameter lookup was not working correctly when neither... |
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2012-11-01 |
toshinagata1964 | '==' operator is defined for Parameter, ParameterRef... |
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2012-10-31 |
toshinagata1964 | Create Pi Anchor menu command is implemented. |
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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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2012-10-31 |
toshinagata1964 | Flashing of the table while pressing the shift key... |
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2012-10-31 |
toshinagata1964 | Symmetry expanded atoms now can be selected by mouse... |
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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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2012-10-30 |
toshinagata1964 | Revert command is implemented. |
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2012-10-30 |
toshinagata1964 | Atom renumbering was not working for pi anchor table... |
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2012-10-30 |
toshinagata1964 | Two subsequent dragging of different atoms were causing... |
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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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2012-10-24 |
toshinagata1964 | Pi anchor force calculation is being implemented (not... |
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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 | Handling of version numbers in update_version.rb was... |
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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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2012-10-19 |
toshinagata1964 | Molecule#cell_flexibility, set_cell_flexibility are... |
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2012-10-13 |
toshinagata1964 | version 0.6.4 |
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2012-10-13 |
toshinagata1964 | Document is updated, and an appendix describing the... |
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2012-10-12 |
toshinagata1964 | Experimental 'filter' mode is removed. |
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2012-10-12 |
toshinagata1964 | Ruby: Dialog#filter_kit is implemented. This looks... |
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2012-10-11 |
toshinagata1964 | Filter mode (development continued) |
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2012-10-11 |
toshinagata1964 | 'Filter' mode is implemented (experimentally) |
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2012-10-10 |
toshinagata1964 | Crash when loading a new molecule failed. Fixed. |
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2012-10-03 |
toshinagata1964 | ORTEP export did not generate the same orientation... |
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2012-09-02 |
toshinagata1964 | MM of pi-metal bonds are being implemented (only the... |
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2012-09-01 |
toshinagata1964 | Ruby: Molecule#bond_par, angle_par, dihedral_par, impro... |
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2012-09-01 |
toshinagata1964 | Opening bond/angle/dihedral/improper table now triggers... |
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2012-09-01 |
toshinagata1964 | Handling of view-related attributes of Molecule is... |
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2012-09-01 |
toshinagata1964 | Ruby documents for pi-anchors are written. |
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2012-08-30 |
toshinagata1964 | Pi-metal bonds are being implemented (molecular mechani... |
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2012-08-22 |
toshinagata1964 | Experimental feature: dummy atoms to represent pi-metal... |
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2012-08-20 |
toshinagata1964 | Some fields in md_arena were not properly copied when... |
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2012-08-20 |
toshinagata1964 | 'Show Graphite' command was using wrong C-C bond length... |
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2012-08-12 |
toshinagata1964 | Some unused fields of Molecule were removed. |
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2012-08-12 |
toshinagata1964 | LAMatrix singular value decomposition was implemented. |
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2012-08-12 |
toshinagata1964 | Ruby: create_graphic was not working correctly when... |
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2012-08-04 |
toshinagata1964 | Loading multiple-frame mbsf sometimes fails to load... |
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2012-08-03 |
toshinagata1964 | Some cleanup of the internal structure; unused fields... |
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2012-08-02 |
toshinagata1964 | Property table can now list the unit cell parameters. |
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2012-08-02 |
toshinagata1964 | Documents for Dialog#show, Dialog#hide are written... |
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2012-07-26 |
toshinagata1964 | Cell minimization was not working correctly when no... |
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2012-07-25 |
toshinagata1964 | MDArena#prepare was not working correctly when unit... |
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2012-07-25 |
toshinagata1964 | Handling of selection from Ruby script was partially... |
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2012-07-24 |
toshinagata1964 | Best fit plane dialog was behaving strangely Fixed. |
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2012-07-24 |
toshinagata1964 | Handling of Molecule object was not consistent. Hopeful... |
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2012-07-24 |
toshinagata1964 | Export ORTEP (improved) and best-fit plane calculations... |
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2012-07-24 |
toshinagata1964 | The revision number is displayed in the about dialog... |
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2012-07-24 |
toshinagata1964 | Copy/paste of molecules was broken when it had atoms... |
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2012-07-20 |
toshinagata1964 | Documents for some missing Ruby methods are written. |
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2012-07-06 |
toshinagata1964 | Cell minimization is improved (hopefully...) |
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2012-07-05 |
toshinagata1964 | Remove printf() for debugging cell minimization |
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2012-07-05 |
toshinagata1964 | Implemented minimization of cell parameters. Looks... |
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2012-07-05 |
toshinagata1964 | Experimental: trying to implement minimizaion of cell... |
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2012-07-05 |
toshinagata1964 | Handling of flexible cells were still inconsistent. |
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2012-07-04 |
toshinagata1964 | Molecule#cell_flexibility and set_cell_flexibility... |
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2012-07-04 |
toshinagata1964 | Figures for the Ruby tutorial are added to the repository. |
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2012-07-04 |
toshinagata1964 | Handling of periodic box during MD is being reworked. |
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2012-07-04 |
toshinagata1964 | Ruby: Molecule#box= was not working as expected. Fixed. |
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2012-07-04 |
toshinagata1964 | Memory leak bugs are examined and removed. |
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2012-07-04 |
toshinagata1964 | amend_by_symmetry in MD was still broken. Hopefully... |
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2012-07-03 |
toshinagata1964 | Tutorial for the Ruby interpreter was (finally) written. |
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2012-07-03 |
toshinagata1964 | amend_by_symmetry during MD run was causing crash.... |
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2012-07-02 |
toshinagata1964 | Graphite potential calculation is further modified... |
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2012-06-30 |
toshinagata1964 | When no molecule is open, Ruby scripts are evaluated... |
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2012-06-29 |
toshinagata1964 | Improving graphite potential calculation (hopefully... |
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2012-06-29 |
toshinagata1964 | Graphite potential calculation is improved. |
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2012-06-29 |
toshinagata1964 | The graphite potential calculation is being reworked. |
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2012-06-29 |
toshinagata1964 | The current working directory is set to the document... |
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2012-06-29 |
toshinagata1964 | The anisotropic parameters for the symmetry expanded... |
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