THERMOCALC front-end for constructing and analyzing PT pseudosections
Project description
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 package management system. Create conda environment from the included environment.yml
file:
conda env create -f environment.yml
Then activate the new environment:
conda 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.
[2.3.4] - 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
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