chemparseplot 1.9.16__tar.gz → 1.9.17__tar.gz

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: chemparseplot
-Version: 1.9.16
+Version: 1.9.17
 Summary: Parsers and plotting tools for computational chemistry
 Project-URL: Documentation, https://chemparseplot.rgoswami.me
 Project-URL: Issues, https://github.com/HaoZeke/chemparseplot/issues
@@ -65,6 +65,7 @@ Requires-Dist: wheel>=0.40; extra == 'release'
 Provides-Extra: test
 Requires-Dist: ase>=3.22; extra == 'test'
 Requires-Dist: h5py>=3.0; extra == 'test'
+Requires-Dist: jax[cpu]>=0.4; extra == 'test'
 Requires-Dist: matplotlib>=3.8.2; extra == 'test'
 Requires-Dist: parsimonious>=0.10.0; extra == 'test'
 Requires-Dist: polars>=0.20; extra == 'test'
@@ -73,6 +74,7 @@ Requires-Dist: pytest>=7.4.3; extra == 'test'
 Requires-Dist: readcon>=0.13.1; extra == 'test'
 Requires-Dist: rgpycrumbs; extra == 'test'
 Requires-Dist: scipy>=1.11; extra == 'test'
+Requires-Dist: xyzrender>=0.1.3; extra == 'test'
 Provides-Extra: xyzrender
 Requires-Dist: xyzrender>=0.1.2; extra == 'xyzrender'
 Description-Content-Type: text/markdown

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/_version.py

@@ -18,7 +18,7 @@ version_tuple: tuple[int | str, ...]
 commit_id: str | None
 __commit_id__: str | None
 
-__version__ = version = '1.9.16'
-__version_tuple__ = version_tuple = (1, 9, 16)
+__version__ = version = '1.9.17'
+__version_tuple__ = version_tuple = (1, 9, 17)
 
 __commit_id__ = commit_id = None

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/api.py

@@ -101,7 +101,6 @@ def parse_orca_final_energy(path_or_text: str):
     return summary.final_energy
 
 
-
 def extract_orca_geomscan_energy(
     data: str, energy_type: str = "Actual Energy"
 ) -> tuple[Q_, Q_]:
@@ -138,6 +137,6 @@ def suite_pins() -> dict[str, str]:
     try:
         cfg = load_config()
         pins.update(cfg.merged_package_pins_normalized())
-    except Exception:  # noqa: BLE001 — soft fail for consumers
+    except Exception:
         pass
     return pins

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/chemgp_hdf5.py

@@ -22,6 +22,7 @@ HDF5 Layout
 from typing import Any
 
 import numpy as np
+
 from chemparseplot.parse.types import ArrayGroup, ParserAttrs
 
 

chemparseplot-1.9.17/chemparseplot/parse/eon/__init__.py

@@ -0,0 +1,22 @@
+# SPDX-FileCopyrightText: 2023-present Rohit Goswami <rog32@hi.is>
+#
+# SPDX-License-Identifier: MIT
+"""eOn trajectory parsers.
+
+``con_io`` is always importable (readcon loads on first CON call).
+``frame_series`` needs the ``neb`` extra (readcon + polars + ase) and is
+lazy so bare ``import chemparseplot.parse`` stays light.
+"""
+
+from chemparseplot.parse.eon import con_io
+
+__all__ = ["con_io", "frame_series"]
+
+
+def __getattr__(name: str):
+    if name == "frame_series":
+        from chemparseplot.parse.eon import frame_series as _frame_series
+
+        return _frame_series
+    msg = f"module {__name__!r} has no attribute {name!r}"
+    raise AttributeError(msg)

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/eon/_trajectory_common.py

@@ -141,7 +141,10 @@ def frame_rows_to_table(
     rows: list[dict[str, Any]] = []
     saw_complete_row = False
     for frame in frames:
-        row = {column: coerce_metadata_value(column, metadata_value(frame, column)) for column in columns}
+        row = {
+            column: coerce_metadata_value(column, metadata_value(frame, column))
+            for column in columns
+        }
         if any(value is None for value in row.values()):
             if saw_complete_row or not allow_leading_incomplete:
                 return pl.DataFrame()

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/eon/dimer_trajectory.py

@@ -16,11 +16,10 @@ from pathlib import Path
 import numpy as np
 import polars as pl
 import readcon
-
-from chemparseplot.parse.eon import con_io
 from ase import Atoms
 
-from ._trajectory_common import (
+from chemparseplot.parse.eon import con_io
+from chemparseplot.parse.eon._trajectory_common import (
     frame_rows_to_table,
     load_movie_and_table,
     load_optional_payload,

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/eon/frame_series.py

@@ -25,12 +25,10 @@ from chemparseplot.parse.eon._trajectory_common import (
     metadata_value,
 )
 from chemparseplot.parse.eon.dimer_trajectory import (
-    DIMER_METADATA_COLUMNS,
     DimerTrajectoryData,
     table_from_dimer_metadata,
 )
 from chemparseplot.parse.eon.min_trajectory import (
-    MIN_METADATA_COLUMNS,
     MinTrajectoryData,
     table_from_min_metadata,
 )
@@ -121,7 +119,11 @@ def neb_path_arrays(frames: Sequence[Any]) -> dict[str, Any]:
         ok = True
         for frame in frames:
             v = metadata_value(frame, key)
-            if v is None and key in ("reaction_coordinate", "relative_energy", "parallel_force"):
+            if v is None and key in (
+                "reaction_coordinate",
+                "relative_energy",
+                "parallel_force",
+            ):
                 # optional NEB stamps
                 ok = False
                 break

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/eon/min_trajectory.py

@@ -15,14 +15,12 @@ from pathlib import Path
 
 import polars as pl
 import readcon
-
-from chemparseplot.parse.eon import con_io
 from ase import Atoms
 
-from ._trajectory_common import (
+from chemparseplot.parse.eon import con_io
+from chemparseplot.parse.eon._trajectory_common import (
     frame_rows_to_table,
     load_movie_and_table,
-    read_first_structure,
     read_optional_first,
 )
 

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/eon/saddle_search.py

@@ -369,9 +369,7 @@ def parse_eon_saddle(eresp: Path, rloc: "SpinID") -> "SaddleMeasure":
         dimer_trans=meth.trans,
         init_energy=init_energy,
         barrier=(
-            results_data.saddle_energy - init_energy
-            if init_energy is not None
-            else None
+            results_data.saddle_energy - init_energy if init_energy is not None else None
         ),
         mol_id=getattr(rloc, "mol_id", None),
         spin=getattr(rloc, "spin", None),

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/grammar/__init__.py

@@ -30,7 +30,13 @@ __all__ = [
 
 
 def __getattr__(name: str):
-    if name in ("parse_xyz_text", "parse_xyz_file", "XyzFrame", "XyzAtom", "write_xyz_text"):
+    if name in (
+        "parse_xyz_text",
+        "parse_xyz_file",
+        "XyzFrame",
+        "XyzAtom",
+        "write_xyz_text",
+    ):
         from chemparseplot.parse.grammar import xyz as _xyz
 
         return getattr(_xyz, name)

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/grammar/orca_text.py

@@ -151,7 +151,7 @@ def extract_final_energies_hartree(text: str) -> list[float]:
         line = m.group(0).strip()
         try:
             tree = g.parse(line)
-        except Exception:  # noqa: BLE001 — skip non-conforming noise
+        except Exception:
             continue
         v = EnergyVisitor()
         v.visit(tree)
@@ -192,14 +192,13 @@ def extract_cartesian_angstrom_blocks(text: str) -> list[list[OrcaAtomCoord]]:
     for m in _CART_BLOCK_RE.finditer(text):
         chunk = (
             "CARTESIAN COORDINATES (ANGSTROEM)\n"
-            "---------------------------------\n"
-            + m.group(1)
+            "---------------------------------\n" + m.group(1)
         )
         if not chunk.endswith("\n"):
             chunk += "\n"
         try:
             tree = g.parse(chunk)
-        except Exception:  # noqa: BLE001
+        except Exception:
             continue
         v = CartVisitor()
         v.visit(tree)

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/grammar/xyz.py

@@ -29,8 +29,8 @@ _XYZ_GRAMMAR_SRC = r"""
 meta          = natoms newline comment_line newline coord_block ws?
 natoms        = ~r"\d+"
 comment_line  = ~r"[^\n]*"
-coord_block   = (aline newline?)+
-aline         = ws? atype ws float_ ws float_ ws float_ ws?
+coord_block   = (atom_line newline?)+
+atom_line     = ws? atype ws float_ ws float_ ws float_ ws?
 atype         = ~r"[A-Za-z][a-zA-Z0-9]{0,2}"
 float_        = ~r"[+-]?(?:\d+\.\d*|\.\d+|\d+)(?:[eE][+-]?\d+)?"
 newline       = ~r"\n"
@@ -107,26 +107,29 @@ def _make_visitor() -> Any:
             self.comment: str = ""
             self.atoms: list[XyzAtom] = []
 
-        def visit_natoms(self, node: Any, visited_children: Any) -> int:
+        def visit_natoms(self, node: Any, _visited_children: Any) -> int:
             self.natoms = int(node.text)
             return self.natoms
 
-        def visit_comment_line(self, node: Any, visited_children: Any) -> str:
+        def visit_comment_line(self, node: Any, _visited_children: Any) -> str:
             self.comment = node.text
             return self.comment
 
-        def visit_aline(self, node: Any, visited_children: Any) -> XyzAtom:
+        def visit_atom_line(self, node: Any, visited_children: Any) -> XyzAtom:
+            del node  # structure from visited_children
             flat = _flatten(visited_children)
-            symbol = next(x for x in flat if isinstance(x, str) and x.strip() and x[0].isalpha())
+            symbol = next(
+                x for x in flat if isinstance(x, str) and x.strip() and x[0].isalpha()
+            )
             nums = [x for x in flat if isinstance(x, float)]
             atom = XyzAtom(symbol=symbol, x=nums[0], y=nums[1], z=nums[2])
             self.atoms.append(atom)
             return atom
 
-        def visit_atype(self, node: Any, visited_children: Any) -> str:
+        def visit_atype(self, node: Any, _visited_children: Any) -> str:
             return node.text
 
-        def visit_float_(self, node: Any, visited_children: Any) -> float:
+        def visit_float_(self, node: Any, _visited_children: Any) -> float:
             return float(node.text)
 
         def generic_visit(self, node: Any, visited_children: Any) -> Any:

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/sella/saddle_search.py

@@ -18,13 +18,14 @@ except ImportError:
 
 log = logging.getLogger(__name__)
 
+
 @dataclass(frozen=True, slots=True)
 class SellaLog:
     """Typed record for a single Sella geometry-step log entry.
 
-```{versionadded} 0.0.3
-```
-"""
+    ```{versionadded} 0.0.3
+    ```
+    """
 
     step_id: int
     time_float: float

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/parse/types.py

@@ -84,7 +84,7 @@ class OrcaNebResult(DataclassMapping):
 
     def __post_init__(self) -> None:
         if self.n_images is None:
-            object.__setattr__(self, "n_images", int(len(self.energies)))
+            object.__setattr__(self, "n_images", len(self.energies))
 
     @classmethod
     def from_mapping(cls, data: Mapping[str, Any]) -> OrcaNebResult:

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/plot/geomscan.py

@@ -1,6 +1,12 @@
 import matplotlib.pyplot as plt
 
-from chemparseplot.plot.structs import AxisUnits, BasePlotter, EnergyPath, axis_label, to_magnitude
+from chemparseplot.plot.structs import (
+    AxisUnits,
+    BasePlotter,
+    EnergyPath,
+    axis_label,
+    to_magnitude,
+)
 
 
 def plot_energy_paths(

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/plot/neb.py

@@ -2,16 +2,14 @@ from __future__ import annotations
 
 import io
 import logging
-import shutil
 import tempfile
+from collections.abc import Mapping
 from dataclasses import dataclass
 from pathlib import Path
 from typing import Any
 
-from collections.abc import Mapping
-
-import matplotlib.pyplot as plt
 import matplotlib.patheffects as path_effects
+import matplotlib.pyplot as plt
 import numpy as np
 from ase.io import write as ase_write
 from matplotlib import tri
@@ -554,7 +552,7 @@ def plot_structure_strip(
     max_cols=6,
     renderer="xyzrender",
     col_spacing=1.5,
-    show_dividers=False,  # noqa: FBT002
+    show_dividers=False,
     xyzrender_config="paton",
     divider_color="gray",
     divider_style="--",
@@ -1044,15 +1042,15 @@ def plot_landscape_surface(
     method="grad_matern",
     rbf_smooth=None,
     cmap="viridis",
-    show_pts=True,  # noqa: FBT002
+    show_pts=True,
     variance_threshold=0.05,
-    project_path=True,  # noqa: FBT002
+    project_path=True,
     extra_points=None,
     n_inducing=None,
     xlim=None,
     ylim=None,
     basis=None,
-    auto_thin: bool = False,  # noqa: FBT001, FBT002
+    auto_thin: bool = False,
     max_surface_points: int = 64,
     surface_fit: SurfaceFitConfig | Mapping[str, Any] | None = None,
 ) -> Any:
@@ -1130,8 +1128,7 @@ def plot_landscape_surface(
     if auto_thin and n_obs > max_surface_points:
         fit_idx = surface_fit_indices(n_obs, max_surface_points)
         log.warning(
-            "auto_thin: fitting surface on %d of %d points "
-            "(max_surface_points=%d)",
+            "auto_thin: fitting surface on %d of %d points (max_surface_points=%d)",
             len(fit_idx),
             n_obs,
             max_surface_points,
@@ -1428,7 +1425,7 @@ def plot_landscape_path_overlay(
     z,
     cmap,
     z_label,
-    project_path=True,  # noqa: FBT002
+    project_path=True,
     all_r=None,
     all_p=None,
     all_z=None,
@@ -1539,7 +1536,7 @@ def plot_mmf_peaks_overlay(
     peak_rmsd_r,
     peak_rmsd_p,
     peak_energies,
-    project_path=True,  # noqa: FBT002
+    project_path=True,
     path_rmsd_r=None,
     path_rmsd_p=None,
 ) -> None:
@@ -1613,7 +1610,7 @@ def plot_phase_points_overlay(
     rmsd_r,
     rmsd_p,
     *,
-    project_path=True,  # noqa: FBT002
+    project_path=True,
     path_rmsd_r=None,
     path_rmsd_p=None,
     phase_color="#FF8F00",
@@ -1667,7 +1664,7 @@ def plot_neb_evolution(
     ax,
     step_rmsd_r_list: list[np.ndarray],
     step_rmsd_p_list: list[np.ndarray],
-    project_path=True,  # noqa: FBT002
+    project_path=True,
     cmap="Blues",
 ) -> None:
     """Show NEB band evolution across optimization iterations.
@@ -1767,9 +1764,7 @@ def landscape_half_span(
     _s, _d = project_to_sd(np.asarray(final_r), np.asarray(final_p), basis)
     half_span = max(abs(float(_d.max())), abs(float(_d.min())), min_half) * path_pad
     for overlay in additional_atoms_data or []:
-        _, add_d = project_to_sd(
-            np.array([overlay.r]), np.array([overlay.p]), basis
-        )
+        _, add_d = project_to_sd(np.array([overlay.r]), np.array([overlay.p]), basis)
         half_span = max(half_span, abs(float(add_d[0])) * path_pad)
     if equal_metric and x_limits is not None:
         s_half = 0.5 * max(float(x_limits[1] - x_limits[0]), 1e-9)
@@ -1934,7 +1929,7 @@ def plot_orca_neb_profile(
     image_indices = list(range(n_images))
     ax.plot(image_indices, energies, "o-", linewidth=2, markersize=8)
 
-    saddle_idx = _plot_orca_profile_keypoints(
+    _plot_orca_profile_keypoints(
         ax,
         x_values=np.asarray(image_indices, dtype=float),
         energies=energies,

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/plot/optimization.py

@@ -415,9 +415,7 @@ def render_single_ended_landscape(
         cap = float(np.min(display_e)) + energy_cap_window
     if cap is not None:
         factor = float(convert_energy(np.array([1.0]), energy_unit)[0])
-        energies_plot = np.minimum(
-            energies_plot, cap / factor if factor else cap
-        )
+        energies_plot = np.minimum(energies_plot, cap / factor if factor else cap)
         display_e = convert_energy(energies_plot, energy_unit)
 
     f_para = -np.gradient(energies_plot)
@@ -466,9 +464,7 @@ def render_single_ended_landscape(
         )
         m = min(len(ra), len(atoms_ov))
         ra, rb = ra[:m], rb[:m]
-        px, py, _ = project_landscape_path(
-            ra, rb, project_path=project_path, basis=basis
-        )
+        px, py, _ = project_landscape_path(ra, rb, project_path=project_path, basis=basis)
         color = OVERLAY_COLORS[idx % len(OVERLAY_COLORS)]
         if len(overlays) > 1:
             ax.plot(

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/chemparseplot/plot/structs.py

@@ -135,9 +135,7 @@ class BasePlotter:
     ```
     """
 
-    def __init__(
-        self, figsize=(3.2, 2.5), dpi=200, pad=0.2, colormap=None, style="bmh"
-    ):
+    def __init__(self, figsize=(3.2, 2.5), dpi=200, pad=0.2, colormap=None, style="bmh"):
         if colormap is None:
             from cmcrameri import cm  # optional plot extra
 

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/pyproject.toml

@@ -55,15 +55,11 @@ opi = ["orca-pi>=0.1.0"]
 # Grammar/AST track (parsimonious) for XYZ and text-heavy ORCA sections.
 grammar = ["parsimonious>=0.10.0"]
 all = ["chemparseplot[plot,neb,xyzrender,opi,grammar]"]
-release = [
-  "build>=0.10",
-  "towncrier>=24.8.0",
-  "twine>=4.0",
-  "wheel>=0.40",
-]
+release = ["build>=0.10", "towncrier>=24.8.0", "twine>=4.0", "wheel>=0.40"]
 test = [
   "ase>=3.22",
   "h5py>=3.0",
+  "jax[cpu]>=0.4",
   "matplotlib>=3.8.2",
   "parsimonious>=0.10.0",
   "polars>=0.20",
@@ -72,6 +68,7 @@ test = [
   "readcon>=0.13.1",
   "rgpycrumbs",
   "scipy>=1.11",
+  "xyzrender>=0.1.3",
 ]
 lint = ["ruff>=0.1.6"]
 [project.urls]
@@ -172,9 +169,6 @@ ban-relative-imports = "all"
   "S603",
   "T201",
 ] # doctest scripts
-"chemparseplot/parse/**/*" = [
-  "PLC0415",
-] # deferred imports for optional deps (h5py, pandas, polars)
 "tests/**/*" = [
   "ARG001",
   "ARG002",
@@ -182,6 +176,8 @@ ban-relative-imports = "all"
   "B007",
   "B017",
   "E402",
+  "EM101",
+  "EM102",
   "F401",
   "ICN001",
   "N806",
@@ -193,8 +189,13 @@ ban-relative-imports = "all"
   "S101",
   "S108",
   "S110",
+  "S603",
   "T201",
   "TID252",
+  "UP031",
+  "RUF007",
+  "F841",
+  "RUF043",
 ]
 # __init__.py can import without use and use lazy __getattr__
 "__init__.py" = ["F401", "PLC0415"]
@@ -209,9 +210,38 @@ ban-relative-imports = "all"
   "FBT002",
   "PLW2901",
 ]
-"chemparseplot/plot/structs.py" = ["PLC0415"]
 "chemparseplot/plot/geomscan.py" = ["PLC0415"]
-"chemparseplot/plot/neb.py" = ["PLR2004", "PLC0415", "C408"]
+"chemparseplot/units.py" = [
+  "F822",    # lazy Q_/ureg via __getattr__
+  "EM102",
+  "N806",    # pint Quantity alias Q
+  "PLW0603",
+  "PLC0415", # lazy pint import
+  "RUF059",
+]
+"chemparseplot/__init__.py" = ["PLC0414", "EM102", "F401"]
+"chemparseplot/api.py" = ["PLR2004", "S110", "PLC0415"]
+"chemparseplot/util.py" = ["PLC0415"]
+"chemparseplot/parse/**/*" = [
+  "PLC0415",
+  "EM102",
+  "N806",
+  "ARG002",  # NodeVisitor signatures
+  "S112",
+  "PLW0603",
+  "UP047",
+]
+"chemparseplot/plot/neb.py" = [
+  "PLR2004",
+  "PLC0415",
+  "C408",
+  "RUF046",
+  "FBT001",
+  "FBT002",
+]
+"chemparseplot/plot/optimization.py" = ["N803", "PLC0415"]
+"chemparseplot/plot/structs.py" = ["PLC0415", "F401", "N806"]
+"chemparseplot/parse/orca/**/*" = ["PLW0603", "PLC0415", "N806"]
 "chemparseplot/parse/orca/neb/opi_parser.py" = [
   "PLC0415", # late imports for optional deps (ase)
   "PLW0603", # global for lazy-loaded OPI module

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/tests/fixtures/orca_energy_coords_snippet.out

@@ -11,4 +11,3 @@ CARTESIAN COORDINATES (ANGSTROEM)
   C      0.253633   -0.326832    0.000000
   H     -0.755037    0.031682    0.000000
   H      1.197464    0.178270    0.000000
-

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/tests/parse/_con_fixtures.py

@@ -8,7 +8,9 @@ from __future__ import annotations
 from pathlib import Path
 
 
-def band_text(frames: list[tuple[float, float]], *, extra_meta: dict | None = None) -> str:
+def band_text(
+    frames: list[tuple[float, float]], *, extra_meta: dict | None = None
+) -> str:
     """Build multi-frame CON text. Each item is ``(energy_eV, z)`` for a single H."""
     blocks = []
     for idx, (energy, z) in enumerate(frames):
@@ -17,8 +19,7 @@ def band_text(frames: list[tuple[float, float]], *, extra_meta: dict | None = No
             meta.update(extra_meta)
         meta_json = (
             '{"con_spec_version":%(con_spec_version)d,'
-            '"energy":%(energy)r,"frame_index":%(frame_index)d'
-            % meta
+            '"energy":%(energy)r,"frame_index":%(frame_index)d' % meta
         )
         for key, value in meta.items():
             if key in {"con_spec_version", "energy", "frame_index"}:
@@ -51,9 +52,7 @@ def write_band(path: Path, frames: list[tuple[float, float]], **kwargs) -> Path:
     return path
 
 
-def min_metadata_band(
-    path: Path, rows: list[tuple[float, float, float]]
-) -> Path:
+def min_metadata_band(path: Path, rows: list[tuple[float, float, float]]) -> Path:
     """Write minimization movie frames.
 
     Each row is ``(energy, step_size, convergence)`` with sequential frame_index.

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/tests/parse/grammar/test_orca_text_grammar.py

@@ -11,8 +11,8 @@ import pytest
 
 pytest.importorskip("parsimonious")
 
-from chemparseplot.api import parse_orca_final_energy  # noqa: E402
-from chemparseplot.parse.grammar.orca_text import (  # noqa: E402
+from chemparseplot.api import parse_orca_final_energy
+from chemparseplot.parse.grammar.orca_text import (
     extract_cartesian_angstrom_blocks,
     extract_final_energies_hartree,
     parse_orca_text_summary,

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/tests/parse/grammar/test_xyz_grammar.py

@@ -11,7 +11,7 @@ import pytest
 
 pytest.importorskip("parsimonious")
 
-from chemparseplot.parse.grammar.xyz import (  # noqa: E402
+from chemparseplot.parse.grammar.xyz import (
     parse_xyz_file,
     parse_xyz_text,
     write_xyz_text,

{chemparseplot-1.9.16 → chemparseplot-1.9.17}/tests/parse/test_con_io.py

@@ -117,7 +117,7 @@ def test_frame_with_energy_scalar_metadata_fallback(tmp_path: Path):
             return self._energy
 
     fake_readcon = SimpleNamespace(ConFrame=_RecordingConFrame)
-    monkey_mod = SimpleNamespace(
+    SimpleNamespace(
         _readcon=lambda: fake_readcon,
         frame_with_energy=con_io_mod.frame_with_energy,
     )