pypsbuilder 2.4.2

THERMOCALC front-end for constructing and analyzing PT pseudosections

pypsbuilder

Not that simplistic THERMOCALC front-end for constructing and visualizations of P-T, T-X and P-X pseudosections

How to install

Easiest way to install pypsbuilder is to use conda/mamba package management system. Create environment from the included environment.yml file:

conda env create -f environment.yml

or

mamba env create -f environment.yml

Then activate the new environment:

conda activate pyps

or

mamba activate pyps

and install pypsbuilder using pip:

pip install pypsbuilder

or if you downloaded pypsbuilder repository, run in unzipped folder:

pip install .

Install master version

You can install latest version from master branch on GitHub:

pip install https://github.com/ondrolexa/pypsbuilder/archive/master.zip

Upgrade existing installation

To upgrade an already installed pypsbuilder to the latest release:

pip install --upgrade pypsbuilder

or to latest master version:

pip install --upgrade https://github.com/ondrolexa/pypsbuilder/archive/master.zip

Documentation and tutorials

Check documentation and tutorials on RTD https://pypsbuilder.readthedocs.io/en/latest/

License

pypsbuilder is free software: you can redistribute it and/or modify it under the terms of the MIT License. A copy of this license is provided in LICENSE file.

Changelog

All notable pypsbuilder changes.

[2.4.2] - 2024-04-23

Fixed

• another fix of and-ky-sill triple point linking

[2.4.1] - 2024-03-07

Fixed

• fixed and-ky-sill triple point uniline suggestions
• filled_over labeling fixed
• cdf isoplths bug fixed

Added

• overlap_isopleths method added

[2.4.0] - 2023-12-21

Fixed

• important collect_grid_data bug causing isopleths twisting fixed.

Added

• collect_ptpath missing field check added
• remove_grid_data method added
• isopleths bivariate spline method added

[2.3.6] - 2023-12-13

Added

• search_composition method added to PTPS to find best estimate for isopleths intersection

[2.3.5] - 2023-12-09

Fixed

• accept var check

[2.3.4] - 2023-03-10

Added

• tristate labeling of uni and inv

Fixed

• TC34API bug fixed

[2.3.3] - 2023-02-08

Fixed

• gendrawpd bug fixed
• missing omit or inexcess fix

[2.3.2] - 2023-01-31

Added

• tcinit script added to initialize project directory
• bulk table bug fixed
• pointcalc method to run TC for given pT added to explorer
• fixed some issues with creating areas
• experimental vector isoplets for easy editing added (needs scikit-image)

[2.3.1] - 2022-10-06

Fixed

• Fixed support for both TC34x and TC350beta
• added tool to parse TC calculations (executed out of builder)
• fixed ShapelyDeprecationWarning
• fixed collect_ptpath() along 2-point path

[2.3.0] 2021-05-04

Fixed

• latest THERMOCALC 3.50 compatibility

Added

• isopleths quadratic surface fit method added
• isopleths figure and savefig options added

2.2.2 - 2021-01-25

Fixed

• gendrawpd fixed
• fix to partially support TC347

2.2.1 - 2020-06-16

Added

• bugfix release
• option to to move invpoint and keep results (useful to fine-tune topology)
• tool to cleanup storage (trim metastable calculations)
• option to hide labels of connected lines and points

[2.2.0] - 2020-04-11

Added

• ptbuilder, txbuilder and pxbuilder pseudosection builders
• topology graph window added
• dogmin implemented (results stored in projects)
• autoconnect implemented
• invariant point search implemented
• merge of partially calculated univariant lines implemented
• possibility to remove parts of univariant lines implemented
• zoom to uni added to context menu
• option to extend calculation range to extend univariant lines gently out of defined region
• PTPS, TXPS and PXPS psexplorers implemented
• possibility to merge several parts of pseudosection. Invariant points and univariant lines must be unique in single project.
• calc along PT path implemented (now only for PT sections)

[2.1.5] - 2019-03-25

Removed

• autocorrection of liquid model named as liq but starting guesses using L removed. User must check if liq model is coded properly. In case of tc-6xmn.txt it should be:

  % =================================================
  liq 8  1

     q(liq)          0.1814
     fsp(liq)        0.3490
     na(liq)         0.5840
     an(liq)        0.01104
     ol(liq)        0.01373
     x(liq)          0.7333
     h2o(liq)        0.4276

  % --------------------------------------------------

[2.1.4] - 2017-12-04

Fixed

• clabel positioning
• minimum contour level
• silently ignore critical possible topology errors

[2.1.2] - 2017-04-03

Added

• Option to show bulk composition on psexplorer figures
• dio-o and gl-act-hb added to polymorphs

Fixed

• psshow changed default color map to be darker for higher variance
• manual or imported invariant points bub in psiso fixed

[2.1.1] - 2017-03-28

Added

• colors and cmap args added to cli version of psiso
• clabel arg psiso to place contour labels

[2.1.0] - 2017-03-23

Added

• Write starting guesses from existing calculations (note that commented tags are needed in scriptfile)
• Updated parsing include rbi data
• Initial version of psexplorer to draw final pseudosections and isopleths (cli scrips provided)
• Manual unilines and invpoints shown in bold in lists

[2.0.7] - 2017-02-13

Added

• double-click on phaselist highlight all unilines with zero mode phase
• option to export partial areas
• Keyboard shortcuts added Ctrl-T and Ctrl-P for CalcTatP and CalcPatT, Ctrl-H Zoom home

Fixes

• excess phases stored in unilines and invpoints
• labeling phases sorted alphabeltically, same as phaselist
• auto bug fixed

[2.0.6] - 2017-02-03

Fixed

• path to executables stored in project
• scriptfile parsing improved

[2.0.5] 2017-01-19

Fixes

• output parsing fixed (hopefully...)
• Rightclick invariant points menu fixed
• area construction for drawpd export fixed
• networkx dependecy removed

[2.0.4] - 2017-01-13

Added

• saveas project added
• working directory written to Log window
• Log window catch output of both thermocalc and drawpd

[2.0.3] - 2017-01-13

Added

• invview right click to select not yet calculated uni lines implemented

Fixes

• Zoom uni button persistent
• export list of phases in areas for TC-Investigator
• drawpd areas construction fixed

[2.0.2] - 2016-12-10

Fixed

• Areas export fixed
• inv filtering fixed

[2.0.1] - 2016-12-10

Added

• Recent files implemented
• Adding manual uni and inv must be constrained by phases and out selection
• Export areas to drawpd
• Auto calculation around inv point

Fixed

• scriptfile encoding fix
• unilabels placement fixed
• refresh instead plot during zoom
• new unicutting algorithm
• THERMOCALC mac-roman encoding used

[2.0.0] 2016-11-19

Added

• Initial release of new generation of PSBuilder