Handle unitless QMCFC parameters

PQEnalyzer/apps/tui.py

@@ -23,6 +23,7 @@
     PLOT_FEATURES_BY_KEY,
     enabled_feature_labels,
 )
+from ..plots.labels import parameter_label
 from ..plots.options import PlotOptions
 from ..plots.terminal_chart import build_terminal_chart
 from .file_watcher import FileChangeWatcher
@@ -620,7 +621,7 @@ def render_table(self) -> None:
             summary = self.summaries[parameter]
             table.add_row(
                 parameter,
-                summary.unit,
+                summary.unit or "n/a",
                 str(summary.rows),
                 format_value(summary.latest),
                 format_value(summary.mean),
@@ -642,10 +643,11 @@ def update_detail(self, parameter) -> None:
             return
 
         summary = self.summaries[parameter]
+        unit = summary.unit or "n/a"
         title = Text.assemble(
             (parameter, "bold #58a6ff"),
             ("  Unit ", "#8b949e"),
-            (summary.unit, "bold #c9d1d9"),
+            (unit, "bold #c9d1d9"),
             ("  Rows ", "#8b949e"),
             (str(summary.rows), "bold #c9d1d9"),
         )
@@ -709,7 +711,7 @@ def render_chart(self) -> None:
         summary = self.summaries[parameter]
         self.query_one("#chart-title", Static).update(
             Text.assemble(
-                (f"{parameter} / {summary.unit}", "bold #58a6ff"),
+                (parameter_label(parameter, summary.unit), "bold #58a6ff"),
                 f"  rows {summary.rows}",
                 f"  latest {format_value(summary.latest)}",
             ))

PQEnalyzer/energy_access.py

@@ -125,9 +125,11 @@ def parameter_unit(energy, info_parameter: str) -> str:
     attribute = PARAMETER_ATTRIBUTES.get(info_parameter)
     unit_attribute = f"{attribute}_unit"
     if attribute is not None and hasattr(energy, unit_attribute):
-        return getattr(energy, unit_attribute)
+        unit = getattr(energy, unit_attribute)
+    else:
+        unit = energy.units[info_parameter]
 
-    return energy.units[info_parameter]
+    return unit or ""
 
 
 def parameter_unit_for_energies(energies: list, info_parameter: str) -> str:

PQEnalyzer/plots/labels.py

@@ -35,6 +35,17 @@ def unique_path_labels(filenames):
     return labels
 
 
+def parameter_label(parameter, unit):
+    """
+    Return a parameter label without inventing a missing unit.
+    """
+
+    if not unit:
+        return parameter
+
+    return f"{parameter} / {unit}"
+
+
 def _unique_group_labels(members):
     max_depth = max(len(parts) for _, parts in members)
 

PQEnalyzer/plots/plot.py

@@ -6,9 +6,10 @@
 import matplotlib.pyplot as plt
 import matplotlib.animation as animation
 
-from ..energy_access import parameter_unit_for_energies
 from .._logging import get_logger
+from ..energy_access import parameter_unit_for_energies
 from .features import PLOT_FEATURES
+from .labels import parameter_label
 from .options import PlotOptions
 from .theme import apply_figure_theme, apply_matplotlib_theme
 
@@ -279,7 +280,7 @@ def parameter_axis_label(self, info_parameter: str) -> str:
             self.reader.energies,
             info_parameter,
         )
-        return f"{info_parameter} / {unit}"
+        return parameter_label(info_parameter, unit)
 
     def style_single_plot(
         self,

PQEnalyzer/plots/plot_dashboard.py

@@ -16,7 +16,7 @@
     parameter_unit_for_energies,
     series,
 )
-from .labels import unique_path_labels
+from .labels import parameter_label, unique_path_labels
 from .theme import (
     apply_figure_theme,
     apply_matplotlib_theme,
@@ -183,7 +183,12 @@ def __label_axis(self, ax, parameter, index):
         unit = parameter_unit_for_energies(self.reader.energies, parameter)
         palette = palette_for_appearance_mode(
             getattr(self.app, "appearance_mode", None))
-        ax.set_title(f"{parameter} / {unit}", fontsize=9, loc="left", pad=6)
+        ax.set_title(
+            parameter_label(parameter, unit),
+            fontsize=9,
+            loc="left",
+            pad=6,
+        )
         ax.set_title(
             self.__latest_value_title(parameter),
             fontsize=8,

PQEnalyzer/plots/terminal_chart.py

@@ -11,7 +11,7 @@
     series,
 )
 from .features import iter_time_series_overlays
-from .labels import unique_path_labels
+from .labels import parameter_label, unique_path_labels
 from .theme import series_rgb
 
 
@@ -57,9 +57,10 @@ def build_terminal_chart(reader, info_parameter, width=88, height=22,
             )
 
     unit = parameter_unit_for_energies(reader.energies, info_parameter)
-    plt.title(f"{info_parameter} / {unit}")
+    label = parameter_label(info_parameter, unit)
+    plt.title(label)
     plt.xlabel(axis_label(reader.energies[0]))
-    plt.ylabel(f"{info_parameter} / {unit}")
+    plt.ylabel(label)
 
     chart = plt.build()
     plt.clear_figure()

tests/apps/test_tui.py

@@ -35,6 +35,18 @@ def read_last(self):
         self.energies = [FakeEnergy([1.0, 3.0, 9.0])]
 
 
+class FakeUnitlessReader:
+
+    def __init__(self):
+        energy = FakeEnergy([300.0, 301.0, 302.0])
+        energy.units["PARAMETER"] = None
+        self.filenames = ["qmcfc.en"]
+        self.energies = [energy]
+
+    def read_last(self):
+        return None
+
+
 class FakeMultiParameterEnergy:
 
     info = {
@@ -188,6 +200,29 @@ async def run_scenario():
     asyncio.run(run_scenario())
 
 
+def test_tui_app_marks_missing_qmcfc_unit_without_leaking_none():
+    app = TuiApp(FakeUnitlessReader(), watch=False)
+
+    async def run_scenario():
+        async with app.run_test(size=(100, 30)) as pilot:
+            await pilot.pause()
+
+            table = app.query_one("#parameters", DataTable)
+            detail = app.query_one("#detail-title", Static)
+            assert table.get_row("PARAMETER")[1] == "n/a"
+            assert "Unit n/a" in str(detail.content)
+
+            await pilot.press("enter")
+            await pilot.pause()
+
+            chart_title = app.query_one("#chart-title", Static)
+            chart = app.query_one("#chart-canvas", Static)
+            assert "PARAMETER /" not in str(chart_title.content)
+            assert "None" not in str(chart.content)
+
+    asyncio.run(run_scenario())
+
+
 def test_tui_escape_restores_table_focus_and_vim_navigation():
     app = TuiApp(FakeMultiParameterReader(), watch=False)
 

tests/data/qmcfc-output.en

@@ -0,0 +1,3 @@
+1 2 300 1.0 -10 0 20 0 0 0 0 0 0 0 0 0 0 0 1000 0.500 0 1.0
+2 2 301 1.1 -11 0 21 0 0 0 0 0 0 0 0 0 0 0 1001 0.501 0 1.1
+3 2 302 1.2 -12 0 22 0 0 0 0 0 0 0 0 0 0 0 1002 0.502 0 1.2

tests/data/qmcfc-output.info

@@ -0,0 +1,16 @@
+-------------------------------------------------------------------------------
+| QMCFC output information                                                    |
+-------------------------------------------------------------------------------
+| SIMULATION TIME 3.000 QM_MOLECULES 2.000 |
+| TEMPERATURE 302.000 PRESSURE 1.200 |
+| E(QM) -12.000 E(MM) 0.000 |
+| E(KIN) 22.000 E(INTRA) 0.000 |
+| E(BOND) 0.000 E(ANGLE) 0.000 |
+| E(DIHEDRAL) 0.000 E(IMPROPER) 0.000 |
+| E(COULOMB) 0.000 E(NONCOULOMB) 0.000 |
+| E(CF) 0.000 E(CF_RF) 0.000 |
+| E(RF) 0.000 E(THREEBODY) 0.000 |
+| VOLUME 1002.000 DENSITY 0.502 |
+| MOMENTUM 0.000 LOOPTIME 1.200 |
+-------------------------------------------------------------------------------
+

tests/plots/test_gui_plots.py

@@ -37,9 +37,9 @@ def get(self):
 
 class FakeEnergy:
 
-    def __init__(self, values):
+    def __init__(self, values, unit="unit"):
         self.info = {"PARAMETER": "PARAMETER"}
-        self.units = {"PARAMETER": "unit"}
+        self.units = {"PARAMETER": unit}
         self.data = {"PARAMETER": np.array(values, dtype=float)}
         self.simulation_time = np.arange(1, len(values) + 1)
 
@@ -284,6 +284,19 @@ def test_time_labels_use_custom_independent_axis_label():
     assert plot.ax.get_xlabel() == "Optimization Step"
 
 
+def test_time_plot_omits_missing_qmcfc_unit_from_labels():
+    app = FakeApp([FakeEnergy([300, 301, 302], unit=None)])
+    plot = PlotTime(app)
+
+    plot.main_data("PARAMETER")
+    plot.labels("PARAMETER")
+
+    assert plot.ax.get_ylabel() == "PARAMETER"
+    assert plot.ax.get_legend().get_texts()[0].get_text() == (
+        "series-0.en (302)"
+    )
+
+
 def test_time_main_data_disambiguates_duplicate_filenames():
     app = FakeApp(
         [FakeEnergy([1, 2, 3, 4]), FakeEnergy([2, 3, 4, 5])],
@@ -486,6 +499,19 @@ def test_dashboard_uses_custom_independent_axis_label():
     assert plot.axes[-1].get_xlabel() == "Optimization Step"
 
 
+def test_dashboard_omits_missing_qmcfc_units_from_titles():
+    energy = FakeDashboardEnergy()
+    energy.units["TEMPERATURE"] = None
+    energy.units["PRESSURE"] = None
+    app = FakeApp([energy])
+    plot = PlotDashboard(app)
+
+    plot.redraw()
+
+    assert plot.axes[0].get_title(loc="left") == "TEMPERATURE"
+    assert plot.axes[1].get_title(loc="left") == "PRESSURE"
+
+
 def test_dashboard_uses_compact_latest_titles_for_multiple_files():
     first = FakeDashboardEnergy()
     second = FakeDashboardEnergy()

tests/plots/test_labels.py

@@ -1,4 +1,9 @@
-from PQEnalyzer.plots.labels import unique_path_labels
+from PQEnalyzer.plots.labels import parameter_label, unique_path_labels
+
+
+def test_parameter_label_includes_only_available_units():
+    assert parameter_label("TEMPERATURE", "K") == "TEMPERATURE / K"
+    assert parameter_label("TEMPERATURE", "") == "TEMPERATURE"
 
 
 def test_unique_path_labels_keep_unique_basenames():

tests/plots/test_terminal_chart.py

@@ -8,11 +8,11 @@
 
 class FakeEnergy:
 
-    def __init__(self, values, time=None):
+    def __init__(self, values, time=None, unit="unit"):
         if time is None:
             time = [1, 2, 3]
         self.info = {"PARAMETER": "PARAMETER"}
-        self.units = {"PARAMETER": "unit"}
+        self.units = {"PARAMETER": unit}
         self.data = {"PARAMETER": np.array(values)}
         self.simulation_time = np.array(time)
 
@@ -76,6 +76,15 @@ def test_terminal_chart_uses_custom_independent_axis_label():
     assert "Optimization Step" in chart
 
 
+def test_terminal_chart_omits_missing_qmcfc_unit():
+    reader = FakeReader([FakeEnergy([300.0, 301.0, 302.0], unit=None)])
+
+    chart = build_terminal_chart(reader, "PARAMETER", width=48, height=12)
+
+    assert "PARAMETER" in chart
+    assert "None" not in chart
+
+
 def test_terminal_chart_can_render_statistic_overlays():
     reader = FakeReader([FakeEnergy([1.0, 2.0, 4.0, 8.0, 16.0])])
     options = PlotOptions(

tests/test_energy_access.py

@@ -65,6 +65,17 @@ def test_parameter_access_keeps_custom_parameter_fallback():
                                   np.array([1.0, 2.0, 3.0]))
 
 
+def test_parameter_access_normalizes_missing_qmcfc_units():
+    energy = Reader(
+        ["tests/data/qmcfc-output.en"],
+        MDEngineFormat.QMCFC,
+    ).energies[0]
+
+    assert parameter_unit(energy, "TEMPERATURE") == ""
+    assert parameter_unit(energy, "QM_MOLECULES") == ""
+    assert series(energy, "TEMPERATURE").unit == ""
+
+
 def test_concatenate_helpers_join_series_from_multiple_energy_files():
     energies = [
         read_energy("tests/data/md-01.en"),