Add custom polars Kurucz reader and test

.github/workflows/test.yml

@@ -74,6 +74,7 @@ jobs:
         runs-on: ubuntu-24.04
         env:
             UV_FROZEN: 1
+            ARTISATOMIC_TESTMODE: 1
         steps:
             - name: Checkout Code
               uses: actions/checkout@v4
@@ -108,11 +109,12 @@ jobs:
     tests:
         strategy:
             matrix:
-                testname: [cmfgen, floers25, jplt, qub]
+                testname: [cmfgen, floers25, jplt, kurucz, qub]
             fail-fast: false
         runs-on: ubuntu-24.04
         env:
             UV_FROZEN: 1
+            ARTISATOMIC_TESTMODE: 1
         timeout-minutes: 45
         name: test ${{ matrix.testname }}
 
@@ -162,11 +164,6 @@ jobs:
               working-directory: atomic-data-floers25/
               run: tar -xJvf testdata.tar.xz
 
-            - name: Extract QUB test data
-              if: matrix.testname == 'qub'
-              working-directory: atomic-data-qub/
-              run: rsync -av co_tyndall_test_sample/ co_tyndall/
-
             - name: Generate artis atomic data files
               run: |
                   cp tests/${{ matrix.testname }}/artisatomicionhandlers.json .

artisatomic/readkuruczdata.py

@@ -1,106 +1,259 @@
-from collections import defaultdict
-from collections import namedtuple
+import os
+import re
 from pathlib import Path
 
-import artisatomic
+import numpy as np
+import polars as pl
 
-hc_in_ev_cm = 0.0001239841984332003
+import artisatomic
 
 kuruczdatapath = Path(__file__).parent.absolute() / ".." / "atomic-data-kurucz"
+if os.environ.get("ARTISATOMIC_TESTMODE") == "1":
+    kuruczdatapath = kuruczdatapath / "test_sample"
 
 
-def find_gfall(atomic_number: int, ion_charge: int) -> Path:
-    path_gfall = (kuruczdatapath / "extendedatoms" / f"gf{atomic_number:02d}{ion_charge:02d}.lines").resolve()
-
-    if not path_gfall.is_file():
-        path_gfall = (kuruczdatapath / "extendedatoms" / f"gf{atomic_number:02d}{ion_charge:02d}z.lines").resolve()
-
-    if not path_gfall.is_file():
-        path_gfall = (kuruczdatapath / "zztar" / f"gf{atomic_number:02d}{ion_charge:02d}.all").resolve()
-
-    if not path_gfall.is_file():
-        raise FileNotFoundError(f"No Kurucz file for Z={atomic_number} ion_charge {ion_charge}")
-
-    return path_gfall
-
-
-def get_levelname(row) -> str:
-    return f"{row.label},enpercm={row.energy},j={row.j}"
-
-
-def read_levels_data(dflevels):
-    energy_level_tuple = namedtuple("energylevel", "levelname energyabovegsinpercm g parity")
-
-    energy_levels = []
+def parse_gfall(fname: str) -> pl.LazyFrame:
+    # Code derived from the GFALL reader of carsus
+    # https://github.com/tardis-sn/carsus/blob/master/carsus/io/kurucz/gfall.py
+    gfall_fortran_format = (
+        "F11.4,F7.3,F6.2,F12.3,F5.2,1X,A10,F12.3,F5.2,1X,"
+        "A10,F6.2,F6.2,F6.2,A4,I2,I2,I3,F6.3,I3,F6.3,I5,I5,"
+        "1X,I1,A1,1X,I1,A1,I1,A3,I5,I5,I6"
+    )
 
-    for index, row in dflevels.iterrows():
-        parity = -index  # give a unique parity so that all transitions are permitted
-        energyabovegsinpercm = float(row.energy)
-        g = 2 * row.j + 1
-        newlevel = energy_level_tuple(
-            levelname=get_levelname(row), parity=parity, g=g, energyabovegsinpercm=energyabovegsinpercm
+    gfall_columns = [
+        "wavelength_nm",
+        "loggf",
+        "z_dot_ioncharge",
+        "energyabovegsinpercm_first",
+        "j_first",
+        "blank1",
+        "label_first",
+        "energyabovegsinpercm_second",
+        "j_second",
+        "blank2",
+        "label_second",
+        "log_gamma_rad",
+        "log_gamma_stark",
+        "log_gamma_vderwaals",
+        "ref",
+        "nlte_level_no_first",
+        "nlte_level_no_second",
+        "isotope",
+        "log_f_hyperfine",
+        "isotope2",
+        "log_iso_abundance",
+        "hyper_shift_first",
+        "hyper_shift_second",
+        "blank3",
+        "hyperfine_f_first",
+        "hyperfine_note_first",
+        "blank4",
+        "hyperfine_f_second",
+        "hyperfine_note_second",
+        "line_strength_class",
+        "line_code",
+        "lande_g_first",
+        "lande_g_second",
+        "isotopic_shift",
+    ]
+    number_match = re.compile(r"\d+(\.\d+)?")
+    type_match = re.compile(r"[FIXA]")
+    type_dict = {"F": np.float64, "I": np.int64, "X": str, "A": str}
+    field_types = tuple(type_dict[item] for item in number_match.sub("", gfall_fortran_format).split(","))
+
+    field_widths = list(map(int, re.sub(r"\.\d+", "", type_match.sub("", gfall_fortran_format)).split(",")))
+
+    import pandas as pd
+
+    gfall = (
+        pl.from_pandas(
+            pd.read_fwf(
+                fname,
+                widths=field_widths,
+                skip_blank_lines=True,
+                names=gfall_columns,
+                dtypes=dict(zip(gfall_columns, field_types, strict=True)),
+                compression="infer",
+                dtype_backend="pyarrow",
+            )
         )
-        energy_levels.append(newlevel)
-
-    energy_levels.sort(key=lambda x: x.energyabovegsinpercm)
-
-    return [None, *energy_levels]
-
-
-def read_lines_data(energy_levels, dflines):
-    transitions = []
-    transition_count_of_level_name = defaultdict(int)
-    transitiontuple = namedtuple("transition", "lowerlevel upperlevel A coll_str")
+        .lazy()
+        .drop_nulls(["z_dot_ioncharge", "energyabovegsinpercm_first", "energyabovegsinpercm_second"])
+    )
+    double_columns = [col.replace("_first", "") for col in gfall.collect_schema().names() if col.endswith("first")]
 
-    for (lowerindex, upperindex), row in dflines.iterrows():
-        lowerlevel = lowerindex + 1
-        upperlevel = upperindex + 1
+    # due to the fact that energy is stored in 1/cm
+    gfall = gfall.with_columns(
+        order_lower_upper=pl.col("energyabovegsinpercm_first").abs() < pl.col("energyabovegsinpercm_second").abs()
+    )
+    gfall = gfall.with_columns(
+        pl.when(pl.col("order_lower_upper"))
+        .then(f"{column}_first")
+        .otherwise(f"{column}_second")
+        .alias(f"{column}_lower")
+        for column in double_columns
+    ).with_columns(
+        pl.when(pl.col("order_lower_upper"))
+        .then(f"{column}_second")
+        .otherwise(f"{column}_first")
+        .alias(f"{column}_upper")
+        for column in double_columns
+    )
 
-        transtuple = transitiontuple(lowerlevel=lowerlevel, upperlevel=upperlevel, A=row.A, coll_str=-1)
+    # Clean labels
+    ignored_labels = ["AVERAGE", "ENERGIES", "CONTINUUM"]
+    gfall = gfall.with_columns(
+        pl.col("label_lower").str.strip_chars().replace(r"\s+", " "),
+        pl.col("label_upper").str.strip_chars().replace(r"\s+", " "),
+    ).filter(
+        (pl.col("label_lower").is_in(ignored_labels).not_()) & (pl.col("label_upper").is_in(ignored_labels).not_())
+    )
 
-        # print(line)
-        transition_count_of_level_name[energy_levels[lowerlevel].levelname] += 1
-        transition_count_of_level_name[energy_levels[upperlevel].levelname] += 1
+    gfall = gfall.with_columns(
+        energyabovegsinpercm_lower_predicted=pl.col("energyabovegsinpercm_lower") < 0,
+        energyabovegsinpercm_lower=pl.col("energyabovegsinpercm_lower").abs(),
+        energyabovegsinpercm_upper_predicted=pl.col("energyabovegsinpercm_upper") < 0,
+        energyabovegsinpercm_upper=pl.col("energyabovegsinpercm_upper").abs(),
+    )
 
-        transitions.append(transtuple)
+    gfall = gfall.with_columns(atomic_number=pl.col("z_dot_ioncharge").cast(pl.Int64)).with_columns(
+        ion_charge=((pl.col("z_dot_ioncharge") - pl.col("atomic_number")) * 100).round().cast(pl.Int64),
+    )
+    if gfall.select(pl.n_unique("z_dot_ioncharge")).collect().item() != 1:
+        raise ValueError(f"Expected exactly one unique ion in file {fname}, but found multiple")
 
-    return transitions, transition_count_of_level_name
+    return gfall
 
 
-def read_levels_and_transitions(atomic_number, ion_stage, flog):
+def find_gfall(atomic_number: int, ion_charge: int) -> Path:
+    extended_atoms_filenames = [
+        f"gf{atomic_number:02d}{ion_charge:02d}.lines.zst",
+        f"gf{atomic_number:02d}{ion_charge:02d}.lines",
+        f"gf{atomic_number:02d}{ion_charge:02d}z.lines.zst",
+        f"gf{atomic_number:02d}{ion_charge:02d}z.lines",
+    ]
+    for filename in extended_atoms_filenames:
+        path_gfall = (kuruczdatapath / "extendedatoms" / filename).resolve()
+        if path_gfall.is_file():
+            return path_gfall
+    zztar_filenames = [f"gf{atomic_number:02d}{ion_charge:02d}.all", f"gf{atomic_number:02d}{ion_charge:02d}.all.zst"]
+    for filename in zztar_filenames:
+        path_gfall = (kuruczdatapath / "zztar" / filename).resolve()
+        if path_gfall.is_file():
+            return path_gfall
+
+    raise FileNotFoundError(f"No Kurucz file for Z={atomic_number} ion_charge {ion_charge}.")
+
+
+def read_levels_and_transitions(
+    atomic_number: int, ion_stage: int, flog
+) -> tuple[float, pl.DataFrame, pl.DataFrame, dict[str, int]]:
     ion_charge = ion_stage - 1
 
     artisatomic.log_and_print(flog, f"Using Kurucz for Z={atomic_number} ion_stage {ion_stage}")
 
-    from carsus.io.kurucz import GFALLReader  # ty:ignore[unresolved-import]
-
-    # path_gfall = (Path(__file__).parent.absolute() / ".." / "atomic-data-kurucz" / "gfall.dat").resolve()
     path_gfall = find_gfall(atomic_number, ion_charge)
     artisatomic.log_and_print(flog, f"Reading {path_gfall}")
-    gfall_reader = GFALLReader(
-        ions=f"{artisatomic.elsymbols[atomic_number]} {ion_charge}",
-        fname=str(path_gfall),
-        unique_level_identifier=["energy", "j"],
-    )
-
-    dflevels = gfall_reader.extract_levels().loc[atomic_number, ion_charge]
-
-    energy_levels = read_levels_data(dflevels)
-
-    artisatomic.log_and_print(flog, f"Read {len(energy_levels[1:]):d} levels")
-
-    dflines = gfall_reader.extract_lines().loc[atomic_number, ion_charge]
 
-    # wavelengths are in nanometers, so multiply by 10 to get Angstroms
-    dflines["A"] = dflines["gf"] / (1.49919e-16 * (2 * dflines["j_upper"] + 1) * (dflines["wavelength"] * 10.0) ** 2)
+    gfall = parse_gfall(fname=str(path_gfall))
+    column_renames = {
+        "energyabovegsinpercm_{0}": "energyabovegsinpercm",
+        "j_{0}": "j",
+        "label_{0}": "label",
+        "energyabovegsinpercm_{0}_predicted": "theoretical",
+    }
+
+    e_lower_levels = gfall.rename({key.format("lower"): value for key, value in column_renames.items()})
+    e_upper_levels = gfall.rename({key.format("upper"): value for key, value in column_renames.items()})
+
+    selected_columns = ["atomic_number", "ion_charge", "energyabovegsinpercm", "j", "label", "theoretical"]
+    dflevels = (
+        pl.concat([e_lower_levels.select(selected_columns), e_upper_levels.select(selected_columns)])
+        .unique(["energyabovegsinpercm", "j"], keep="first")
+        .sort(["energyabovegsinpercm", "j", "label"])
+        .with_row_index("levelid")
+        .select(
+            pl.col("energyabovegsinpercm"),
+            pl.col("j"),
+            levelname=(
+                pl.col("label")
+                + ",enpercm="
+                + pl.col("energyabovegsinpercm").cast(pl.Utf8)
+                + ",j="
+                + pl.col("j").cast(pl.String)
+            ),
+            g=2 * pl.col("j") + 1,
+        )
+        .sort("energyabovegsinpercm", "j")
+        .collect()
+    )
+    dflevels = (
+        artisatomic.add_dummy_zero_level(dflevels)
+        .with_row_index("levelid")
+        .with_columns(pl.col("levelid").cast(pl.Int64))
+        .with_columns(parity=-pl.col("levelid"))  # give a unique parity so that all transitions are permitted
+    )
+    artisatomic.log_and_print(flog, f"Read {len(dflevels) - 1:d} levels")
+
+    transitions = (
+        gfall.select(
+            [
+                "atomic_number",
+                "ion_charge",
+                "energyabovegsinpercm_lower",
+                "j_lower",
+                "energyabovegsinpercm_upper",
+                "j_upper",
+                "wavelength_nm",
+                "loggf",
+            ]
+        )
+        .with_columns(gf=10 ** pl.col("loggf"))
+        .drop("loggf")
+        .join(
+            dflevels.lazy().select(
+                energyabovegsinpercm_lower=pl.col("energyabovegsinpercm"),
+                j_lower=pl.col("j"),
+                levelid_lower=pl.col("levelid"),
+            ),
+            on=["energyabovegsinpercm_lower", "j_lower"],
+            how="left",
+        )
+        .join(
+            dflevels.lazy().select(
+                energyabovegsinpercm_upper=pl.col("energyabovegsinpercm"),
+                j_upper=pl.col("j"),
+                levelid_upper=pl.col("levelid"),
+            ),
+            on=["energyabovegsinpercm_upper", "j_upper"],
+            how="left",
+        )
+        .with_columns(
+            # wavelengths are in nanometers, so multiply by 10 to get Angstroms
+            A=pl.col("gf") / (1.49919e-16 * (2 * pl.col("j_upper") + 1) * (pl.col("wavelength_nm") * 10.0).pow(2))
+        )
+        .select(
+            upperlevel=pl.col("levelid_upper"),
+            lowerlevel=pl.col("levelid_lower"),
+            A=pl.col("A"),
+            coll_str=pl.lit(-1),
+        )
+        .collect()
+    )
 
-    transitions, transition_count_of_level_name = read_lines_data(energy_levels, dflines)
+    transition_count_of_level_name = {
+        levelname: (
+            transitions.select(((pl.col("lowerlevel") == levelid) | (pl.col("upperlevel") == levelid)).sum()).item()
+        )
+        for levelid, levelname in dflevels.select("levelid", "levelname").iter_rows(named=False)
+    }
     artisatomic.log_and_print(flog, f"Read {len(transitions):d} transitions")
 
     ionization_energy_in_ev = artisatomic.get_nist_ionization_energies_ev()[(atomic_number, ion_stage)]
     artisatomic.log_and_print(flog, f"ionization energy: {ionization_energy_in_ev} eV")
 
-    return ionization_energy_in_ev, energy_levels, transitions, transition_count_of_level_name
+    return ionization_energy_in_ev, dflevels, transitions, transition_count_of_level_name
 
 
 def get_level_valence_n(levelname: str):

artisatomic/readqubdata.py

@@ -1,4 +1,5 @@
 #!/usr/bin/env python3
+import os
 import typing as t
 from collections import defaultdict
 from collections import namedtuple
@@ -11,7 +12,12 @@
 
 import artisatomic
 
-tyndall_co3_path = (Path(__file__).parent.resolve() / ".." / "atomic-data-qub" / "co_tyndall").resolve()
+tyndall_co3_path = (
+    Path(__file__).parent.resolve()
+    / ".."
+    / "atomic-data-qub"
+    / ("co_tyndall_test_sample" if os.environ.get("ARTISATOMIC_TESTMODE") == "1" else "co_tyndall")
+).resolve()
 
 ryd_to_ev = 13.605693122994232
 

atomic-data-kurucz/.gitignore

@@ -1,4 +1,3 @@
-gfall*
-*.lines
-*.all
-creationdates.dat
+extendedatoms/*.lines*
+zztar/*.all*
+zztar.tar