Fix for coe-q

.github/workflows/testing.yml

@@ -0,0 +1,37 @@
+name: Python testing
+
+on:
+  push:
+    branches:
+      - '**'
+  pull_request:
+
+jobs:
+  build:
+    name: Testing on ${{matrix.os}}
+    runs-on: ${{matrix.os}}
+    strategy:
+      matrix:
+        os: [ubuntu-latest, macos-latest, windows-latest]
+        python-version: ["3.10", "3.11", "3.12"]
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v4
+      with:
+        # setuptools_scm requires a non-shallow clone of the repository
+        fetch-depth: 0
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v5
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Install Python package
+      run: |
+        python -m pip install pytest
+        python -m pip install .
+    
+    - name: Run Python tests
+      run: |
+        python -m pytest

CHANGELOG.md

@@ -1,9 +1,14 @@
 # Changelog
 All notable pypsbuilder changes.
 
+## [2.5.0] - 2024-12-13
+### Fixed
+ - fix for coe-q
+
 ## [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
@@ -59,7 +64,7 @@ All notable pypsbuilder changes.
 - latest THERMOCALC 3.50 compatibility
 
 ### Added
-- isopleths quadratic surface fit method added 
+- isopleths quadratic surface fit method added
 - isopleths figure and savefig options added
 
 ## [2.2.2] - 2021-01-25

docs/conf.py

@@ -75,9 +75,9 @@
 # built documents.
 #
 # The short X.Y version.
-version = "2.4"
+version = "2.5"
 # The full version, including alpha/beta/rc tags.
-release = "2.4.2"
+release = "2.5.0"
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

pyproject.toml

@@ -0,0 +1,50 @@
+[tool.poetry]
+name = "pypsbuilder"
+version = "2.5.0"
+description = "THERMOCALC front-end for constructing and analyzing PT pseudosections"
+authors = ["Ondrej Lexa <[email protected]>"]
+readme = "README.md"
+
+[tool.poetry.dependencies]
+python = "^3.9"
+numpy = "^1.20"
+matplotlib = "^3.6"
+pyqt5 = "^5.15"
+scipy = "^1.10"
+networkx = "^3.2"
+shapely = "^2.0"
+tqdm = "^4.0"
+
+[tool.poetry.group.test.dependencies]
+pytest = "^7.4"
+black = "^24"
+
+[tool.poetry.scripts]
+ptbuilder = "pypsbuilder.psbuilders:ptbuilder"
+txbuilder = "pypsbuilder.psbuilders:txbuilder"
+pxbuilder = "pypsbuilder.psbuilders:pxbuilder"
+psshow = "pypsbuilder.psexplorer:ps_show"
+psiso = "pypsbuilder.psexplorer:ps_iso"
+psgrid = "pypsbuilder.psexplorer:ps_grid"
+psdrawpd = "pypsbuilder.psexplorer:ps_drawpd"
+tcinit = "pypsbuilder.tcinit:tcprojinit"
+
+[build-system]
+requires = ["poetry-core"]
+build-backend = "poetry.core.masonry.api"
+
+[tool.black]
+line-length = 88
+include = '\.pyi?$'
+exclude = '''
+/(
+  \.toml
+  |\.sh
+  |\.git
+  |\.ini
+)/
+'''
+
+[[tool.poetry.source]]
+name = "pypi-public"
+url = "https://pypi.org/simple/"

pypsbuilder/__init__.py

@@ -22,7 +22,7 @@
     "get_tcapi",
 )
 
-__version__ = "2.4.2"
+__version__ = "2.5.0"
 __author__ = "Ondrej Lexa"
-__copyright__ = "© Ondrej Lexa 2024"
+__copyright__ = "© Ondrej Lexa 2016-2024"
 __email__ = "[email protected]"

pypsbuilder/psbuilders.py

@@ -14,7 +14,7 @@
 from datetime import datetime
 import itertools
 
-from pkg_resources import resource_filename
+import importlib.resources as ires
 from PyQt5 import QtCore, QtGui, QtWidgets
 from PyQt5.QtCore import QT_VERSION_STR
 from PyQt5.Qt import PYQT_VERSION_STR
@@ -94,7 +94,7 @@ def __init__(self, parent=None):
         res = QtWidgets.QDesktopWidget().screenGeometry()
         self.resize(min(1280, res.width() - 10), min(720, res.height() - 10))
         self.setWindowTitle(self.builder_name)
-        window_icon = resource_filename("pypsbuilder", app_icons[self.builder_name])
+        window_icon = str(ires.files("pypsbuilder").joinpath(app_icons[self.builder_name]))
         self.setWindowIcon(QtGui.QIcon(window_icon))
         self.__changed = False
         self.about_dialog = AboutDialog(self.builder_name, __version__, __copyright__)
@@ -5097,7 +5097,7 @@ class TopologyGraph(QtWidgets.QDialog):
     def __init__(self, ps, parent=None):
         super(TopologyGraph, self).__init__(parent)
         self.setWindowTitle("Topology graph")
-        window_icon = resource_filename("pypsbuilder", "images/pypsbuilder.png")
+        window_icon = str(ires.files("pypsbuilder").joinpath("images/pypsbuilder.png"))
         self.setWindowIcon(QtGui.QIcon(window_icon))
         self.setWindowFlags(
             QtCore.Qt.WindowMinMaxButtonsHint | QtCore.Qt.WindowCloseButtonHint

pypsbuilder/psclasses.py

@@ -4,6 +4,7 @@
 outputs and storage of calculated invariant points and univariant lines.
 
 """
+
 # author: Ondrej Lexa
 # website: https://github.com/ondrolexa/pypsbuilder
 
@@ -473,9 +474,11 @@ def from_block(cls, block, ptguess):
         phases = head.split()[1:]
         # fixed width parsing !!!
         valsf = [
-            float(vals[6:][12 * i : 12 * (i + 1)].strip())
-            if vals[6:][12 * i : 12 * (i + 1)].strip() != ""
-            else 0.0
+            (
+                float(vals[6:][12 * i : 12 * (i + 1)].strip())
+                if vals[6:][12 * i : 12 * (i + 1)].strip() != ""
+                else 0.0
+            )
             for i in range(len(phases))
         ]
         for phase, val in zip(phases, valsf):
@@ -484,9 +487,11 @@ def from_block(cls, block, ptguess):
         head, vals = factor.split("\n")
         phases = head.split()[1:]
         valsf = [
-            float(vals[6:][12 * i : 12 * (i + 1)].strip())
-            if vals[6:][12 * i : 12 * (i + 1)].strip() != ""
-            else 0.0
+            (
+                float(vals[6:][12 * i : 12 * (i + 1)].strip())
+                if vals[6:][12 * i : 12 * (i + 1)].strip() != ""
+                else 0.0
+            )
             for i in range(len(phases))
         ]
         for phase, val in zip(phases, valsf):
@@ -868,6 +873,8 @@ def splitme(edges):
                     unilist.append(uni_id)
             if unilist:
                 phases = set.intersection(*(self.unilines[id].phases for id in unilist))
+                print(phases, unilist)
+                print("---")
                 vd = [
                     phases.symmetric_difference(self.unilines[id].phases)
                     == self.unilines[id].out
@@ -934,6 +941,13 @@ def splitme(edges):
                 phases = self.unilines[unilist[0]].phases.difference(
                     self.unilines[unilist[0]].out
                 )
+                if frozenset(phases) in shapes:  # switch polymorph
+                    for pp in polymorphs:
+                        if self.unilines[unilist[0]].out.issubset(pp):
+                            phases = self.unilines[unilist[0]].phases.difference(
+                                pp.difference(self.unilines[unilist[0]].out)
+                            )
+                            break
                 shapes[frozenset(phases)] = poly
                 unilists[frozenset(phases)] = unilist
             elif frozenset(phases) in shapes:

setup.cfg

@@ -1,11 +1,13 @@
 [bumpversion]
-current_version = 2.4.2
+current_version = 2.5.0
 commit = True
 tag = True
 tag_name = {new_version}
 
 [bumpversion:file:setup.py]
 
+[bumpversion:file:pyproject.toml]
+
 [bumpversion:file:docs/conf.py]
 
 [bumpversion:file:pypsbuilder/__init__.py]

setup.py

@@ -15,15 +15,15 @@
 
 setup(
     name="pypsbuilder",
-    version="2.4.2",
+    version="2.5.0",
     description="THERMOCALC front-end for constructing and analyzing PT pseudosections",
     long_description=readme + "\n\n" + changelog,
     long_description_content_type="text/markdown",
     author="Ondrej Lexa",
     author_email="[email protected]",
     url="https://github.com/ondrolexa/pypsbuilder",
     license="MIT",
-    python_requires=">=3.8",
+    python_requires=">=3.9",
     packages=find_packages(),
     package_data={"pypsbuilder.images": ["*.png"]},
     entry_points="""