diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 67612c54..9652055d 100644 --- a/.github/workflows/test.yml +++ b/.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 . diff --git a/artisatomic/readkuruczdata.py b/artisatomic/readkuruczdata.py index 9d2c04e9..d1478300 100644 --- a/artisatomic/readkuruczdata.py +++ b/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): diff --git a/artisatomic/readqubdata.py b/artisatomic/readqubdata.py index 77214c36..9c7aafca 100755 --- a/artisatomic/readqubdata.py +++ b/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 diff --git a/atomic-data-kurucz/.gitignore b/atomic-data-kurucz/.gitignore index 4e2f80ab..6e84d9ad 100644 --- a/atomic-data-kurucz/.gitignore +++ b/atomic-data-kurucz/.gitignore @@ -1,4 +1,3 @@ -gfall* -*.lines -*.all -creationdates.dat \ No newline at end of file +extendedatoms/*.lines* +zztar/*.all* +zztar.tar diff --git a/atomic-data-kurucz/test_sample/extendedatoms/gf3801.lines.zst b/atomic-data-kurucz/test_sample/extendedatoms/gf3801.lines.zst new file mode 100644 index 00000000..ad70a32b Binary files /dev/null and b/atomic-data-kurucz/test_sample/extendedatoms/gf3801.lines.zst differ diff --git a/atomic-data-kurucz/test_sample/zztar/gf3800.all.zst b/atomic-data-kurucz/test_sample/zztar/gf3800.all.zst new file mode 100644 index 00000000..200ebc36 Binary files /dev/null and b/atomic-data-kurucz/test_sample/zztar/gf3800.all.zst differ diff --git a/atomic-data-kurucz/test_sample/zztar/gf3801.all.zst b/atomic-data-kurucz/test_sample/zztar/gf3801.all.zst new file mode 100644 index 00000000..b7d71a4b Binary files /dev/null and b/atomic-data-kurucz/test_sample/zztar/gf3801.all.zst differ diff --git a/atomic-data-kurucz/test_sample/zztar/gf3900.all.zst b/atomic-data-kurucz/test_sample/zztar/gf3900.all.zst new file mode 100644 index 00000000..59cd3607 Binary files /dev/null and b/atomic-data-kurucz/test_sample/zztar/gf3900.all.zst differ diff --git a/atomic-data-kurucz/test_sample/zztar/gf3901.all.zst b/atomic-data-kurucz/test_sample/zztar/gf3901.all.zst new file mode 100644 index 00000000..dab306b1 Binary files /dev/null and b/atomic-data-kurucz/test_sample/zztar/gf3901.all.zst differ diff --git a/atomic-data-kurucz/url.txt b/atomic-data-kurucz/url.txt index c0d12c0e..bc77935f 100644 --- a/atomic-data-kurucz/url.txt +++ b/atomic-data-kurucz/url.txt @@ -1 +1 @@ -http://kurucz.harvard.edu/linelists/gfall/ \ No newline at end of file +http://kurucz.harvard.edu/linelists/gfall/zztar diff --git a/pyproject.toml b/pyproject.toml index a768d31b..1128bc56 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -15,12 +15,11 @@ authors = [ description = "Tools to create an atomic database for use with ARTIS." classifiers = [ "Intended Audience :: Science/Research", - "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", "Programming Language :: Python :: 3.13", "Programming Language :: Python :: 3.14", ] -requires-python = ">=3.11" +requires-python = ">=3.12" license = "MIT" license-files = ["LICEN[CS]E*"] dynamic = ["version"] @@ -30,7 +29,7 @@ dependencies = [ "chiantipy>=0.15.1", "h5py>=3.10.0", "numpy>=2.2.6", - "pandas>=2.3.0", + "pandas>=3.0.0", "polars>=1.31.0", "pyarrow>=18.1.0", "requests>=2.32.5", @@ -100,7 +99,7 @@ reportUnknownVariableType = false reportUnreachable = false typeCheckingMode = "standard" useLibraryCodeForTypes = true -pythonVersion = "3.11" +pythonVersion = "3.12" extraPaths = ["../artistools"] [tool.ruff] diff --git a/tests/kurucz/artisatomicionhandlers.json b/tests/kurucz/artisatomicionhandlers.json new file mode 100644 index 00000000..25590a09 --- /dev/null +++ b/tests/kurucz/artisatomicionhandlers.json @@ -0,0 +1,4 @@ +[ + [38, [[1, "kurucz"], [2, "kurucz"]]], + [39, [[1, "kurucz"], [2, "kurucz"]]] +] diff --git a/tests/kurucz/checksums.txt b/tests/kurucz/checksums.txt new file mode 100644 index 00000000..2263e34b --- /dev/null +++ b/tests/kurucz/checksums.txt @@ -0,0 +1,8 @@ +9cae2dd6603cc10f435801ab19cc1540 adata.txt +628baa697db7a5044ce19088e9000efc compositiondata.txt +a673d82823ddddbb9b26ef8c8e6aed28 phixsdata_v2.txt +05f8f2c2cd1292cdbfd3902f2b0f12ec transitiondata.txt +0b503ac680a1a5cb3bd633e95e0df434 atomic_data_logs/sr1.txt +63896db1fca43c86e881dd4d6bab1111 atomic_data_logs/sr2.txt +7c1bda909ffe007083c151b9a1946505 atomic_data_logs/y1.txt +7dc6b713a65e953aab487e4e42c5d6e4 atomic_data_logs/y2.txt diff --git a/tests/qub/checksums.txt b/tests/qub/checksums.txt index cadf6ebd..b4f76f04 100644 --- a/tests/qub/checksums.txt +++ b/tests/qub/checksums.txt @@ -2,6 +2,6 @@ baa11971cda6ee7dbffe6c39b02d485a adata.txt a20943827eba942629179bed717ac222 compositiondata.txt da933d3d5ae5eedfd3b6d2cdd7c3b44e phixsdata_v2.txt c10e310384b34f7909c3f5ea9a25dbe4 transitiondata.txt -dc65b3b5736b65f6453ee756321f8a92 atomic_data_logs/co2.txt -267a54b079616fad5f16406d33ce1c91 atomic_data_logs/co3.txt +04e85ad00a9aa65abb7cc72afa842277 atomic_data_logs/co2.txt +ed2177ad639743e4d051da7df816dece atomic_data_logs/co3.txt 2e33e346b527f8e0256ba4fcfeafcd84 atomic_data_logs/co4.txt diff --git a/uv.lock b/uv.lock index a381360b..8ac186e6 100644 --- a/uv.lock +++ b/uv.lock @@ -1,6 +1,6 @@ version = 1 revision = 3 -requires-python = ">=3.11" +requires-python = ">=3.12" resolution-markers = [ "python_full_version >= '3.14' and sys_platform == 'win32'", "python_full_version >= '3.14' and sys_platform == 'emscripten'", @@ -56,7 +56,7 @@ requires-dist = [ { name = "chiantipy", specifier = ">=0.15.1" }, { name = "h5py", specifier = ">=3.10.0" }, { name = "numpy", specifier = ">=2.2.6" }, - 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