Fix GUI bugs, headspace selector better (#19)

* edit head space setting to be smarter

* deactivate debug mode

* update pre-commit and workflows

* workflow update

* add tests for latex string

.github/workflows/package_testing.yml

@@ -1,6 +1,3 @@
-# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
-# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
-
 name: tests
 
 on:
@@ -23,16 +20,16 @@ jobs:
     - name: Checkout repo
       uses: actions/checkout@v4
     - name: Install the latest version of rye
-      uses: eifinger/setup-rye@v1
+      uses: eifinger/setup-rye@v2
     - name: Sync Rye
       run: |
         rye pin ${{ matrix.python-version }}
         rye sync
     - name: Run Tests for python interface
       run: rye run test
-#    - name: Run Lint on one python
-#      if: ${{ matrix.python-version == env.MAIN_PYTHON_VERSION }}
-#      run: rye lint
+    - name: Run Lint on one python
+      if: ${{ matrix.python-version == env.MAIN_PYTHON_VERSION }}
+      run: rye lint
     - name: Run Pytest with coverage
       if: ${{ matrix.python-version == env.MAIN_PYTHON_VERSION }}
       run: |

.github/workflows/release.yml

@@ -17,7 +17,7 @@ jobs:
       - name: Checkout code
         uses: actions/checkout@v4
       - name: Install the latest version of rye
-        uses: eifinger/setup-rye@v1
+        uses: eifinger/setup-rye@v2
       - name: Sync Rye
         run: |
           rye pin ${{ env.PYTHON_VERSION }}

.pre-commit-config.yaml

@@ -6,15 +6,15 @@ repos:
     -   id: trailing-whitespace
 - repo: https://github.com/astral-sh/ruff-pre-commit
   # Ruff version.
-  rev: v0.2.1
+  rev: v0.3.5
   hooks:
     # Run the linter.
     - id: ruff
       args: [ --fix ]
     # Run the formatter.
     - id: ruff-format
 - repo: https://github.com/asottile/pyupgrade
-  rev: v3.15.0
+  rev: v3.15.2
   hooks:
     - id: pyupgrade
       args: [ --py38-plus ]

src/rimsschemedrawer/gui.py

@@ -392,7 +392,7 @@ def init_ui(self):
         )
         self.edt_sett_headspace.setToolTip(
             "Set how much space is added on top of the "
-            "IP level: the head space. Adjust this "
+            "highest transition: the head space. Adjust this "
             "value whenever there is not enough space "
             "on top to fit all the text in. The value "
             "is given in cm<sup>-1</sup>."
@@ -652,11 +652,11 @@ def check_fields(self):
         Check if the required fields are filled in.
         """
         # throw an error if not at least one box is filled
-        if self.edt_level[0].text() == "":
+        if self.edt_level[0].text() == "" or self.edt_gslevel.text() == "":
             QtWidgets.QMessageBox.warning(
                 self,
                 "No entries",
-                "Need at least one level to make a plot!",
+                "Need at least ground state and one level to make a plot!",
                 QtWidgets.QMessageBox.Ok,
             )
             return False
@@ -679,6 +679,9 @@ def plot(self):
         """
         Call the plotting window
         """
+        if not self.check_fields():
+            return
+
         # fill default values - if not already there
         self.fill_default_values()
 
@@ -717,7 +720,16 @@ def load_config(self, **kwargs):
 
         # load the json file
         _load_dict = rimsschemedrawer.json_parser.json_reader(filename)
-        config_parser = rimsschemedrawer.json_parser.ConfigParser(_load_dict)
+        try:
+            config_parser = rimsschemedrawer.json_parser.ConfigParser(_load_dict)
+        except Exception as err:
+            QtWidgets.QMessageBox.warning(
+                self,
+                "Error",
+                f"An error occurred while reading the file.\n{'\n'.join(err.args)}",
+                QtWidgets.QMessageBox.Ok,
+            )
+            return
 
         # set the settings for the levels
         if config_parser.sett_unit_nm:
@@ -744,7 +756,11 @@ def load_config(self, **kwargs):
                 self.chk_lowlying[it].setChecked(config_parser.is_low_lying[it])
                 self.chk_forbidden[it].setChecked(config_parser.step_forbidden[it])
             except IndexError:
-                break
+                self.edt_level[it].setText("")
+                self.edt_term[it].setText("")
+                self.edt_transition_strengths[it].setText("")
+                self.chk_lowlying[it].setChecked(False)
+                self.chk_forbidden[it].setChecked(False)
 
         # IP level
         self.cmb_element.setCurrentText(config_parser.element)
@@ -857,9 +873,9 @@ def write_json(self) -> dict:
             dispforbidden = "noshow"
         savedict["settings"]["show_forbidden_transitions"] = dispforbidden
         savedict["settings"]["plot_title"] = self.edt_sett_plttitle.text()
-        savedict["settings"][
-            "show_transition_strength"
-        ] = self.chk_sett_trans_strength.isChecked()
+        savedict["settings"]["show_transition_strength"] = (
+            self.chk_sett_trans_strength.isChecked()
+        )
         savedict["settings"]["line_breaks"] = self.chk_sett_linebreaks.isChecked()
         savedict["settings"]["show_cm-1_axis"] = self.chk_sett_showcmax.isChecked()
         savedict["settings"]["show_eV_axis"] = self.chk_sett_showevax.isChecked()
@@ -931,6 +947,9 @@ def test(self):
             "Documents/code/RIMSCode/RIMSSchemeDrawer/examples/example_titanium.json"
         )
         self.load_config(fname=fname)
+        self.user_path = Path(
+            "/home/reto/Documents/code/RIMSCode/rims-code.github.io/temp/out"
+        )
 
 
 class MplCanvas(FigureCanvasQTAgg):

src/rimsschemedrawer/plotter.py

@@ -158,10 +158,8 @@ def _plotit(self):
         # ymax:
         if ipvalue > totwavenumber_photons + wavenumber_gs:
             ymax = ipvalue + sett_headspace
-        elif totwavenumber_photons + wavenumber_gs - ipvalue < sett_headspace:
-            ymax = ipvalue + sett_headspace
         else:
-            ymax = totwavenumber_photons + wavenumber_gs
+            ymax = totwavenumber_photons + wavenumber_gs + sett_headspace
 
         # ### CREATE FIGURE ###
         a2 = self._axes.twinx()

src/rimsschemedrawer/utils.py

@@ -14,7 +14,7 @@
         "fs_axes": 12,
         "fs_axes_labels": 12,
         "fs_labels": 12,
-        "headspace": 3000,
+        "headspace": 1300,
         "arrow_width": 0.2,
         "arrow_head_width": 0.6,
         "prec_wavelength": 3,
@@ -225,14 +225,22 @@ def nm_to_cm_2(nm: Union[float, np.ndarray]) -> Union[float, np.ndarray]:
 
 
 def term_to_string(tstr: str):
-    """
+    """Convert term symbol to LaTeX enabled string.
+
     Converts a term symbol string to a LaTeX enabled matplotlib string
+    If already a LaTeX string, just return it.
     :param tstr:   Input string to convert
     :return:       Output string LaTeX enabled for Matplotlib
     """
     if tstr == "":
         return None
 
+    latex_characters = ["{", "}", "^", "_"]
+    for lch in latex_characters:
+        if lch in tstr:
+            tstr = tstr.replace(" ", "\\,")
+            return f"${tstr}$"
+
     # some exceptionslike AI and IP
     if tstr == "IP":
         return "IP"

tests/test_utils.py

@@ -87,6 +87,13 @@ def test_term_to_string(vals):
     assert ut.term_to_string(vals[0]) == vals[1]
 
 
+def test_term_to_string_latex():
+    """Return a string surrounded by $ if LaTeX characters found."""
+    str_in = "^{3}F_{2}"
+    str_exp = f"${str_in}$"
+    assert ut.term_to_string(str_in) == str_exp
+
+
 @pytest.mark.parametrize("val", ["IP", "AI", "Rydberg", "Ryd"])
 def test_term_to_string_no_change(val):
     """Leave these symbols / strings unchanged."""