Update Information [tkProg]: tkProg Root folder. [data-MDX]: For D2MatE members. Documents and sample data for some common programs. [data-COE]: For Kamiya-Katase Lab members. Documents and sample data for some common programs. ======================================================================================================================= === September 2nd, 2024 ================================================================================================== * Launcher.py: Added 'copy' button for command-line entry ======================================================================================================================= === August 12th, 2024 ================================================================================================== * Added Search/Materials Project * Updated VASP/pydefect ・Changed dG() to dE() to calculate defect densities ======================================================================================================================= === July 22nd, 2024 ================================================================================================== * Updated VASP/vasp_defect.py ・Bug fix for detecting crossing points in dH-EF plots ・Added function to specify EF- and dH- ranges for dH-EF plot ・Added annotation for dashed lines in mode=all ・Added ignore warning option, enable to skip "continue" when inconstency in defect sites is detected ======================================================================================================================= === May 13th, 2024 ================================================================================================== * Added more interactive functions to tklib.tkgraphic.tkplot_event * plot_ALAMODE.py: Added context menu, run, and annotation functions * vasp_defect.py: Added context menu, labels on data lines, and move text functions ======================================================================================================================= === April 18th, 2024 ================================================================================================== * Updated weighted mobility: Snyder's weighted mobility is replaced with free electron model * Changed import to importlib so that import errors provide more specific messages ・plot_ALAMODE.py: Added contribution graph Added data limitation functions for spectrum plot ======================================================================================================================= === April 2nd, 2024 ================================================================================================== * Updated weighted mobility: Snyder's weighted mobility is replaced with free electron model ======================================================================================================================= === November 8th, 2023 ================================================================================================== * tkProg/COE icons have been added to [tkprog_X_path] directory * Added Development(COE) menu * Added data converter to Crystal menu * Added calc STO to Utils menu * ATLAS menu is under working * Adjusted to VASP POTCAR 6.4 ======================================================================================================================= === October 11th, 2023 ================================================================================================== * xrd_fit.py: Can read PDF2 .xlsx file for diffraction data ======================================================================================================================= === October 4th, 2023 ================================================================================================== * Launcher.py: .ini file and log file are created in .launcher directory under user home dir when running on Linux (defined by HOME enverionment variable) ======================================================================================================================= === September 26th, 2023 ================================================================================================== * Added GPIB and filters * decay.py: mode = 'plot' responds to mouse click event * xrd_fit.py: correlation calculations reduces data number to 20% of smearing fwhm ======================================================================================================================= === September 11th, 2023 ================================================================================================== * Added xrd_fit.py * Updated filter specifications * Added filters to XRD/filters and PES/filters * Replaced xrd_pymatgen.py with cif2xrd.py (filter) ======================================================================================================================= === August 13th, 2023 ================================================================================================== * Heavy updates for Launcher.py version 1.4 Added 'view log file' button on toolbar Added new buttons on toolbar Added setup(details) button to toolbar for font size etc Added tooltips commands Console output can be saved to a log file. Added eval command ======================================================================================================================= === July 13th, 2023 ================================================================================================== * xrd_pymatgen.py: Calculation of diffraction intensity bug was fixed * S2L.py: Calculation of kappa,e bug fixed. ======================================================================================================================= === June 29th, 2023 ================================================================================================== * Release of heaviy update version * Linux support (need xterm and perl) * Crystal programs * Semiconductor programs * VASP support ======================================================================================================================= === April 27nd, 2023 ================================================================================================== * bayes_gp_plain/gui.py: Added validation function and other updates * Seebeck.py: Updated to Seebeck2.py, and Seebeck.py has been removed * Seebeck2.py: The unit of Seebeck coefficient has been changed to V/K. * VASP/Launcher.py: Some functions have been added (including BoltzTraP2 and ALAMODE) ======================================================================================================================= === April 26nd, 2023 ================================================================================================== * Heavy updates for all programs ======================================================================================================================= === March 3rd, 2023 ================================================================================================== * Updated bayes_gp_plain/_gui.py to version 1.2.1: A dummy data is added if input data does not included null objective function data * Updated scikit-regressions.py to version 1.0.1: Prediction values are calculated for null objective function data ======================================================================================================================= === February 11th, 2023 ================================================================================================== * Updated Launcher.py to version 1.3: add_dialog feature has been added ======================================================================================================================= === February 2nd, 2023 ================================================================================================== * Updated Launcher.py: select_dialog command has been added ======================================================================================================================= === February 2nd, 2023 ================================================================================================== * Updated bayes_gp_plain/gui.py Launcher.py: Display the versions and the last modified time of the scripts ======================================================================================================================= === January 26th, 2023 ================================================================================================== * Updated bayes_gp_plain.py ver 1.2: Version number 1.2 assigned Plot 2D graph for multiple descriptor - one-objective optimization Standardize descriptors (controlled by cparams.standardize = [True|False] Some bug fixes Associated change (cparams.standardize) to bayes_gp_gui.py ver 1.2 ======================================================================================================================= === January 22nd, 2023 ================================================================================================== * Updated Launcher.py: Execute [section].select script when menu selection is changed Specify python/perl/editor paths in Setup dialog ======================================================================================================================= === January 18th, 2023 ================================================================================================== * Bug fix: bayes_gp_plain.py: change open() to open_chardet() in tkscript_macro.py change the termis 'target values' => 'objective values' ======================================================================================================================= === January 17th, 2023 ================================================================================================== * Bug fix: bayes_gp_plain.py: target mode bug for mode='min' and 'value' ======================================================================================================================= === January 17th, 2023 ================================================================================================== * Bug fix release for tutorial on Jan/17/2003: Launcher.py, bayes_gp_plain/gui.py Detection of encoding in tkscript_macro.py ======================================================================================================================= === January 10th, 2023 ================================================================================================== * Bug fix for python programs f"{var=}" format is not compatible with python 3.6 or earlier. These are re-written by f"var={var}" ======================================================================================================================= === January 4th, 2023 ================================================================================================== * Updated bayes_gp_plain/gui.py and corresponding update for Launcher.py: bayes_gp_plain.py can handle more than one target functions. added Pareto-type plot ======================================================================================================================= === December 26nd, 2022 ================================================================================================== * Added to Launcher.py: Button captions are indicated by red and overstrike if a required file is missing Script list files are added ======================================================================================================================= === December 21st, 2022 ================================================================================================== * Added Launcher.py, bayes_gp_plain/gui.py etc * Other heavy updates ======================================================================================================================= === May 17th, 2022 ================================================================================================== * gui folder was added to [data-COE]. under development * mu-T-Fit.py: Inverse linear weight for each mobility component was added ======================================================================================================================= === April 23rd, 2022 ================================================================================================== * Hall-resitest.py: Added VH plot for mode = 'plot' Temperatures in Hall-T.csv were changed to 4-point average starting/end of resistivity and Hall measurements ======================================================================================================================= === April 22nd, 2022 ================================================================================================== * Added Hall-resitest.py ======================================================================================================================= === April 21st, 2022 ================================================================================================== * bt2-T.py: NC calculation inconstency bug was fixed Abnormal EF at low T bug was fixed ======================================================================================================================= === April 20th, 2022 ================================================================================================== * bt2-T.py: Bug fix for energy normalization * bt2-T.py: Adopted for BoltzTraP2 files only case ======================================================================================================================= === April 14th, 2022 ================================================================================================== * Added mode='fit_RH' to EF-T-semi_FEA.py * tkDOS_FEA_single_carrier.py was split from tkDOS_FEA.py * Superlattice XRD program sxrd.py was moved to [data-COE]\crystal\superlattice * [data-COE]\obsolete was deleted ======================================================================================================================= === April 4th, 2022 ================================================================================================ * Added summarize_ini.py in [data-COE] * Update bt2-T.py: Added .in file function to control parameters. Added doping mode for T dependences by EF(T0) and by EA, NA, ED and ND. * tklib: Heaviliy updated for tktransport.py, tkDOS_FEA.py, and tkDOS_VASP.py ======================================================================================================================= === March 25th, 2022 ================================================================================================ * Added [data-COE]\VASP and [data-COE]\docs\70-01-vasp.pptx ======================================================================================================================= === March 22th, 2022 ================================================================================================ * Added tkboltztrap.py: New library to handle with BoltzTraP2 files * Update bt2-T.py: Heavily reconstructed using tkboltztrap.py * Update tkDOS_VASP.py, tkvasp.py: Some functions were heavility changed so that they read VASP outputs without normalizing EF to 0 * Update weighted_mobility.py: [data-COE]\weighted_mobility.py was moved to [data-COE]\weighted_mobility The legend bug for twin Y-axis graphs was fixed ======================================================================================================================= === March 19th, 2022 ================================================================================================ * Update Seebeck.py: Added mode = 'calF'. ======================================================================================================================= === March 18th, 2022 ================================================================================================ * Update Seebeck.py: Hall related data are added to ouput of mode = 'calL'. The update bug for fitted meff and l0 in .in file was fixed. * Update mu-T-Fit.py: y-axis ranges of some graphs in mode = 'sim' were adjusted to measured mobility data. ======================================================================================================================= === March 17th, 2022 ================================================================================================ * Update Seebeck.py: x-axes of some graphs in mode = 'prop' and 'Hall' were changed from x to Ne. * Update mu-T-Fit.py: y-axis ranges of some graphs in mode = 'sim' were adjusted to measured mobility data. ======================================================================================================================= === March 10th, 2022 ================================================================================================ * Installation manuals about environmental variabls are added/updated: 10-00-Install-EnvironmentVariables-Windows.pptx 10-00-Install-EnvironmentVariables-WSL-CSRV-TSUBAME.pptx ======================================================================================================================= === March 7th, 2022 ================================================================================================ * Update bt2-T.py: Implemented mode = 'NC' to calculate NC and NV from DOSCAR ======================================================================================================================= === March 5th, 2022 ================================================================================================ * Update Seebeck.py: Implemented mode = 'Hall' to calculate Hall related properties ======================================================================================================================= === March 4th, 2022 ================================================================================================ ======================================================================================================================= * Update mu-T-Fit.py: Optical phonon scattering is implemented. Decomposition plots for mobility analysis are provided in a csv file and graph Input .xlsx file allows free order of columns * Update bt2-T.py: Now it can handle with EF-variation data only. * Update Seebeck.py: Implemented mode = 'calL' to calculate Lorentz number and kappa,e from Ne and conductivity ======================================================================================================================= === February 17th, 2022 ================================================================================================ ======================================================================================================================= * Update Seebeck.py: Implemented mode = 'T' ======================================================================================================================= === February 14th, 2022 ================================================================================================ ======================================================================================================================= * Update Seebeck.py: Included the function of weighted_mobility.py. Implemented mode = 'sim' and 'fit' * [Programs]\python\Seebeck was moved to [Programs]\python\electrical\Seebeck * [Programs]\python\electrical\weighted_mobility.py was moved to [Programs]\python\electrical\Seebeck ======================================================================================================================= === February 9th, 2022 ================================================================================================ ======================================================================================================================= * Seebeck.py was added: Calculate Seebeck-related properties ======================================================================================================================= === January 28th, 2022 ================================================================================================ ======================================================================================================================= * Updated Cp-T-Fit.py: Added C/T - T^2 plot for mode = 'sim'. Calculate average of sound velocity from Debye temperature ======================================================================================================================= === January 28th, 2022 ================================================================================================ ======================================================================================================================= * Updated Cp-T-Fit.py: More robust for irregular Cp-T data. Output crystal structure information ======================================================================================================================= === January 26th, 2022 ================================================================================================ ======================================================================================================================= * Ea from log(N*T^(-3/4)) - 1000/T plot was added to [Programs]\python\electrical\N-T-Fit-semi_FEA.py ======================================================================================================================= === January 25th, 2022 ================================================================================================ ======================================================================================================================= * Some python programs were added: [Programs]\python\electrical\mu-T-Fit.py and N-T-Fit-semi_FEA.py ======================================================================================================================= === January 18th, 2022 ================================================================================================ ======================================================================================================================= * Some python programs were added: [Programs]\python\Cp, [Programs]\python\electrical * [data-COE]\{EF-T-DOS-semiconductor, Hall-2layers, Hall-TNs-Fit} and related docs were moved to obsolete These will be replaced with [data-COE]\electrical programs. ======================================================================================================================= === January 1st, 2022 ================================================================================================ ======================================================================================================================= Launcher-Basic => OtherLaunchers * Added Launcher-VASP ======================================================================================================================= === December 29th, 2021 ================================================================================================ ======================================================================================================================= Launcher-Basic => OtherLaunchers * Moved Help menu to top * Added button menus: 'Diffraction simulator', 'Chemical Composition', 'Physical Parameters' ======================================================================================================================= === December 28th, 2021 ================================================================================================= ======================================================================================================================= Launcher-Basic => CIF => Translace CIF: * Added --unit=[f|A] option. 'A' specifies the unit of delta-X/Y/Z as angstrom, 'f' internal coordinate (default). * [Programs]\Perl\Crystal\CIF\cif.pl was updated Launcher-Basic = > OtherLaunchers * Rearrange button menus. Launcher-Basic = > Help * Help menu was added * Added 'Update Inf' * Added 'Update(COE)' for incrementaly copy from COE-NAS server * Added 'Update(man)' to show help to modify 'Update(COE)'