		---
		name: "CI & CD"

		on:
		workflow_dispatch:
		pull_request:
		release:
		types:
		- published


		jobs:
		wheels:
		name: "Build & test wheel"
		strategy:
		matrix:
		os: [ubuntu-latest, windows-latest, macos-latest]
		py-version: ["3.9", "3.10", "3.11"]
		runs-on: ${{ matrix.os }}
		defaults:
		run:
		shell: bash
		steps:
		- uses: actions/checkout@v3
		- uses: actions/setup-python@v3
		with:
		python-version: ${{ matrix.py-version }}
		- name: Install Rust toolchain
		uses: actions-rs/toolchain@v1
		with:
		toolchain: stable
		override: true
		- name: Install dependencies
		run: pip install "maturin>=0.14,<0.15" "oldest-supported-numpy" pytest
		- name: Build wheel
		run: maturin build --release -i python -o dist
		- name: Install wheel
		run: pip install .//dist//*.whl
		- name: Test wheel
		run: pytest --assert=plain
		- uses: actions/upload-artifact@v3
		with:
		path: .//dist//*.whl


		sdist:
		name: Build & test source distribution
		runs-on: ubuntu-latest
		defaults:
		run:
		shell: bash
		steps:
		- uses: actions/checkout@v3
		- uses: actions/setup-python@v3
		with:
		python-version: "3.11"
		- name: Install dependencies
		run: pip install "maturin>=0.14,<0.15" pytest
		- name: Build source distribution
		run: maturin sdist -o dist
		- name: Install source distribution
		run: pip install .//dist//*.tar.gz
		- name: Test source distribution
		run: pytest --assert=plain
		- uses: actions/upload-artifact@v3
		with:
		path: dist//*.tar.gz


		upload:
		name: Upload to GitHub Releases & PyPI
		permissions:
		contents: write
		needs: [wheels, sdist]
		runs-on: ubuntu-latest
		steps:
		- uses: actions/download-artifact@v3
		with:
		name: artifact
		path: dist
		- name: List distributions to be uploaded
		run: ls dist
		- name: Upload to GitHub Releases
		uses: softprops/action-gh-release@de2c0eb89ae2a093876385947365aca7b0e5f844
		if: github.event_name == 'release' && github.event.action == 'published'
		with:
		files: dist//*
		- name: Upload to PyPI
		uses: pypa/gh-action-pypi-publish@c7f29f7adef1a245bd91520e94867e5c6eedddcc
		if: github.event_name == 'release' && github.event.action == 'published'
		with:
		password: ${{ secrets.PYPI_TOKEN }}

+342

Cargo.lock

		# This file is automatically @generated by Cargo.
		# It is not intended for manual editing.
		version = 3

		[[package]]
		name = "autocfg"
		version = "1.1.0"
		source = "registry+https://github.com/rust-lang/crates.io-index"
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		name = "bitflags"
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		[[package]]
		name = "cfg-if"
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		[[package]]
		name = "fastpdb"
		version = "1.1.0"
		dependencies = [
		"ndarray",
		"numpy",
		"pyo3",
		]

		[[package]]
		name = "indoc"
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		dependencies = [
		"indoc-impl",
		"proc-macro-hack",
		]

		[[package]]
		name = "indoc-impl"
		version = "0.3.6"
		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "ce046d161f000fffde5f432a0d034d0341dc152643b2598ed5bfce44c4f3a8f0"
		dependencies = [
		"proc-macro-hack",
		"proc-macro2",
		"quote",
		"syn",
		"unindent",
		]

		[[package]]
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		version = "0.1.12"
		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "7a5bbe824c507c5da5956355e86a746d82e0e1464f65d862cc5e71da70e94b2c"
		dependencies = [
		"cfg-if 1.0.0",
		]

		[[package]]
		name = "libc"
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		checksum = "435011366fe56583b16cf956f9df0095b405b82d76425bc8981c0e22e60ec4df"
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		"scopeguard",
		]

		[[package]]
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		version = "0.3.2"
		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "add85d4dd35074e6fedc608f8c8f513a3548619a9024b751949ef0e8e45a4d84"
		dependencies = [
		"rawpointer",
		]

		[[package]]
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		source = "registry+https://github.com/rust-lang/crates.io-index"
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		[[package]]
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		[[package]]
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		dependencies = [
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		[[package]]
		name = "num-traits"
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		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "578ede34cf02f8924ab9447f50c28075b4d3e5b269972345e7e0372b38c6cdcd"
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		[[package]]
		name = "numpy"
		version = "0.14.1"
		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "09c15af63aa0c74e0f7230d4e95d9a3d71a23449905f30f50b055df9a6a6a3e6"
		dependencies = [
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		"libc",
		"ndarray",
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		"pyo3",
		]

		[[package]]
		name = "once_cell"
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		source = "registry+https://github.com/rust-lang/crates.io-index"
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		[[package]]
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		dependencies = [
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		"indoc",
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		"pyo3-macros",
		"unindent",
		]

		[[package]]
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		version = "0.14.5"
		source = "registry+https://github.com/rust-lang/crates.io-index"
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		[[package]]
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		[[package]]
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		]

		[[package]]
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		version = "1.1.0"
		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "d29ab0c6d3fc0ee92fe66e2d99f700eab17a8d57d1c1d3b748380fb20baa78cd"

		[[package]]
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		version = "1.10.0"
		source = "registry+https://github.com/rust-lang/crates.io-index"
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		[[package]]
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		checksum = "1f4064b5b16e03ae50984a5a8ed5d4f8803e6bc1fd170a3cda91a1be4b18e3f5"
		dependencies = [
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		[[package]]
		name = "unicode-ident"
		version = "1.0.6"
		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "84a22b9f218b40614adcb3f4ff08b703773ad44fa9423e4e0d346d5db86e4ebc"

		[[package]]
		name = "unindent"
		version = "0.1.11"
		source = "registry+https://github.com/rust-lang/crates.io-index"
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		[[package]]
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		version = "0.3.9"
		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "5c839a674fcd7a98952e593242ea400abe93992746761e38641405d28b00f419"
		dependencies = [
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		"winapi-x86_64-pc-windows-gnu",
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		[[package]]
		name = "winapi-i686-pc-windows-gnu"
		version = "0.4.0"
		source = "registry+https://github.com/rust-lang/crates.io-index"
		checksum = "ac3b87c63620426dd9b991e5ce0329eff545bccbbb34f3be09ff6fb6ab51b7b6"

		[[package]]
		name = "winapi-x86_64-pc-windows-gnu"
		version = "0.4.0"
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+1

-4

Cargo.toml

		[package]
		name = "fastpdb"
		version = "1.0.1"
		version = "1.1.0"
		edition = "2018"

		[package.metadata.maturin]
		python-source = "python-src"

		[dependencies]
		@@ -10,0 +7,0 @@ numpy = "0.14"

+2

-2

PKG-INFO

		Metadata-Version: 2.1
		Name: fastpdb
		Version: 1.0.1
		Version: 1.1.0
		Classifier: Development Status :: 5 - Production/Stable
		@@ -21,4 +21,4 @@ Classifier: Intended Audience :: Science/Research
		Description-Content-Type: text/x-rst; charset=UTF-8
		Project-URL: homepage, https://github.com/biotite-dev/fastpdb
		Project-URL: repository, https://github.com/biotite-dev/fastpdb
		Project-URL: homepage, https://github.com/biotite-dev/fastpdb

		@@ -25,0 +25,0 @@ .. image:: https://raw.githubusercontent.com/biotite-dev/fastpdb/main/logo.svg

+8

-2

pyproject.toml

		[project]
		name = "fastpdb"
		version = "1.0.1"
		version = "1.1.0"
		description = "A high performance drop-in replacement for Biotite's PDBFile."
		@@ -34,5 +34,11 @@ readme = "README.rst"

		[tool.maturin]
		exclude = ["*.svg", "tests/"]
		python-source = "python-src"

		[build-system]
		requires = ["maturin>=0.11,<0.12"]
		requires = [
		"maturin>=0.14,<0.15",
		"oldest-supported-numpy"
		]
		build-backend = "maturin"

+26

-116

python-src/fastpdb/__init__.py

		__name__ = "fastpdb"
		__author__ = "Patrick Kunzmann"
		__all__ = ["PDBFile"]
		__version__ = "1.0.1"
		__version__ = "1.1.0"

		import os
		import numpy as np
		import biotite
		from biotite.file import is_text
		import biotite.structure as struc
		import biotite.structure.io.pdb as pdb
		from biotite.structure.io.pdb import PDBFile as BiotitePDBFile
		from .fastpdb import PDBFile as RustPDBFile


		class PDBFile(biotite.TextFile):
		r"""
		This class represents a PDB file.

		This class only provides support for reading/writing the pure atom
		information (``ATOM``, ``HETATM``, ``MODEL`` and ``ENDMDL``
		records).
		``TER`` records cannot be written.

		See also
		--------
		PDBxFile

		Examples
		--------
		Load a ``\\*.pdb`` file, modify the structure and save the new
		structure into a new file:

		>>> import os.path
		>>> file = PDBFile.read(os.path.join(path_to_structures, "1l2y.pdb"))
		>>> array_stack = file.get_structure()
		>>> array_stack_mod = rotate(array_stack, [1,2,3])
		>>> file = PDBFile()
		>>> file.set_structure(array_stack_mod)
		>>> file.write(os.path.join(path_to_directory, "1l2y_mod.pdb"))
		"""
		class PDBFile(BiotitePDBFile):

		@@ -44,93 +20,27 @@ def __init__(self):

		@classmethod
		def read(cls, file):
		file = super().read(file)
		file._pdb_file = RustPDBFile(file.lines)
		return file
		@staticmethod
		def read(file):
		pdb_file = PDBFile()
		if isinstance(file, str):
		pdb_file._pdb_file = RustPDBFile.read(file)
		elif isinstance(file, bytes):
		pdb_file._pdb_file = RustPDBFile.read(file.decode("utf-8"))
		elif isinstance(file, os.PathLike):
		pdb_file._pdb_file = RustPDBFile.read(str(file))
		else:
		if not is_text(file):
		raise TypeError("A file opened in 'text' mode is required")
		pdb_file._pdb_file = RustPDBFile(file.read().splitlines())

		# Synchronize with PDB file representation in Rust
		pdb_file.lines = pdb_file._pdb_file.lines
		return pdb_file

		def get_model_count(self):
		"""
		Get the number of models contained in the PDB file.

		Returns
		-------
		model_count : int
		The number of models.
		"""
		return self._pdb_file.get_model_count()

		def get_remark(self, number):
		return self._pdb_file.parse_remark(int(number))

		def get_coord(self, model=None):
		"""
		Get only the coordinates of the PDB file.

		Parameters
		----------
		model : int, optional
		If this parameter is given, the function will return a
		2D coordinate array from the atoms corresponding to the
		given model number (starting at 1).
		Negative values are used to index models starting from the
		last model insted of the first model.
		If this parameter is omitted, an 2D coordinate array
		containing all models will be returned, even if
		the structure contains only one model.

		Returns
		-------
		coord : ndarray, shape=(m,n,3) or shape=(n,2), dtype=float
		The coordinates read from the ``ATOM`` and ``HETATM``
		records of the file.

		Notes
		-----
		Note that :func:`get_coord()` may output more coordinates than
		the atom array (stack) from the corresponding
		:func:`get_structure()` call has.
		The reason for this is, that :func:`get_structure()` filters
		altloc IDs, while `get_coord()` does not.

		Examples
		--------
		Read an :class:`AtomArrayStack` from multiple PDB files, where
		each PDB file contains the same atoms but different positions.
		This is an efficient approach when a trajectory is spread into
		multiple PDB files, as done e.g. by the Rosetta modeling
		software.

		For the purpose of this example, the PDB files are created from
		an existing :class:`AtomArrayStack`.

		>>> import os.path
		>>> from tempfile import gettempdir
		>>> file_names = []
		>>> for i in range(atom_array_stack.stack_depth()):
		... pdb_file = PDBFile()
		... pdb_file.set_structure(atom_array_stack[i])
		... file_name = os.path.join(gettempdir(), f"model_{i+1}.pdb")
		... pdb_file.write(file_name)
		... file_names.append(file_name)
		>>> print(file_names)
		['...model_1.pdb', '...model_2.pdb', ..., '...model_38.pdb']

		Now the PDB files are used to create an :class:`AtomArrayStack`,
		where each model represents a different model.

		Construct a new :class:`AtomArrayStack` with annotations taken
		from one of the created files used as template and coordinates
		from all of the PDB files.

		>>> template_file = PDBFile.read(file_names[0])
		>>> template = template_file.get_structure()
		>>> coord = []
		>>> for i, file_name in enumerate(file_names):
		... pdb_file = PDBFile.read(file_name)
		... coord.append(pdb_file.get_coord(model=1))
		>>> new_stack = from_template(template, np.array(coord))

		The newly created :class:`AtomArrayStack` should now be equal to
		the :class:`AtomArrayStack` the PDB files were created from.

		>>> print(np.allclose(new_stack.coord, atom_array_stack.coord))
		True
		"""
		if model is None:
		@@ -411,3 +321,3 @@ coord = self._pdb_file.parse_coord_multi_model()


		# Synchronize with PDB file representation in Rust
		self.lines = self._pdb_file.lines

+78

-31

src/lib.rs

		//! Low-level PDB file parsing and writing.

		use std::fs;
		use std::str::FromStr;
		@@ -10,8 +11,11 @@ use std::convert::TryInto;
		use pyo3::exceptions;
		use pyo3::create_exception;
		use numpy::PyArray;


		create_exception!(fastpdb, InvalidFileError, exceptions::PyException);
		create_exception!(fastpdb, BadStructureError, exceptions::PyException);
		pyo3::import_exception!(biotite, InvalidFileError);
		// Label as a separate module to indicate that this exception comes
		// from biotite
		mod biotite {
		pyo3::import_exception!(biotite, InvalidFileError);
		}

		@@ -47,5 +51,18 @@
		fn new(lines: Vec<String>) -> Self {
		PDBFile { lines }
		//let ljust_lines = lines.iter().map(\|line\| format!("{:<80}", line)).collect();
		PDBFile { lines: lines }
		}


		/// Read a [`PDBFile`] from a file.
		/// The file is indicated by its file path as `String`.
		#[staticmethod]
		fn read(file_path: &str) -> PyResult<Self> {
		let contents = fs::read_to_string(file_path).map_err(
		\|_\| exceptions::PyOSError::new_err(format!("'{}' cannot be read", file_path))
		)?;
		let lines = contents.lines().map(\|line\| format!("{:<80}", line)).collect();
		Ok(PDBFile { lines: lines })
		}


		@@ -58,2 +75,22 @@ /// Get the number of models contained in the file.

		/// Parse the given `REMARK` record of the PDB file to obtain its content as strings
		fn parse_remark(&self, number: i64) -> PyResult<Option<Vec<String>>> {
		const CONTENT_START_COLUMN: usize = 11;

		if number < 0 \|\| number > 999 {
		return Err(exceptions::PyValueError::new_err("The number must be in range 0-999"));
		}
		let remark_string = format!("REMARK {:>3}", number);
		let mut remark_lines: Vec<String> = self.lines.iter()
		.filter(\|line\| line.starts_with(&remark_string))
		.map(\|line\| line[CONTENT_START_COLUMN..].to_owned())
		.collect();
		match remark_lines.len() {
		0 => Ok(None),
		// Remove first empty line
		_ => { remark_lines.remove(0); Ok(Some(remark_lines)) }
		}
		}


		/// Parse the `CRYST1` record of the PDB file to obtain the unit cell lengths
		@@ -65,3 +102,3 @@ /// and angles (in degrees).
		if line.len() < 80 {
		return Err(InvalidFileError::new_err("Line is too short"))
		return Err(biotite::InvalidFileError::new_err("Line is too short"))
		}
		@@ -87,3 +124,3 @@ let len_a = parse_number(&line[ 6..15])?;
		Python::with_gil(\|py\| {
		match array{
		match array {
		CoordArray::Single(array) => Ok(PyArray::from_array(py, &array).to_owned()),
		@@ -101,3 +138,3 @@ CoordArray::Multi(_) => panic!("No multi-model coordinates should be returned"),
		Python::with_gil(\|py\| {
		match array{
		match array {
		CoordArray::Single(_) => panic!("No single-model coordinates should be returned"),
		@@ -194,3 +231,3 @@ CoordArray::Multi(array) => Ok(PyArray::from_array(py, &array).to_owned()),
		if line.len() < 80 {
		return Err(InvalidFileError::new_err("Line is too short"))
		return Err(biotite::InvalidFileError::new_err("Line is too short"))
		}
		@@ -217,18 +254,16 @@ write_string_to_array(&mut chain_id, atom_i, line[21..22].trim());
		if include_charge {
		let mut charge_raw = line[78..80].chars();
		let raw_number = charge_raw.next().unwrap();
		let raw_sign = charge_raw.next().unwrap();
		let number;
		if raw_number == ' ' {
		number = 0;
		let charge_raw = line[78..80].as_bytes();
		// Allow both "X+" and "+X"
		charge[atom_i] = match charge_raw[0] {
		b' ' => 0,
		b'+' => parse_digit(&charge_raw[1])?,
		b'-' => -parse_digit(&charge_raw[1])?,
		_ => match charge_raw[1] {
		b'+' => parse_digit(&charge_raw[0])?,
		b'-' => -parse_digit(&charge_raw[0])?,
		_ => Err(biotite::InvalidFileError::new_err(format!(
		"'{}' is not a valid charge identifier", &line[78..80]
		)))?,
		}
		}
		else {
		number = raw_number.to_digit(10).ok_or_else( \|\|
		InvalidFileError::new_err(format!(
		"'{}' cannot be parsed into a number", raw_number
		))
		)?;
		}
		let sign = if raw_sign == '-' { -1 } else { 1 };
		charge[atom_i] = number as i64 * sign;
		}
		@@ -310,3 +345,3 @@ }
		format!(
		"CRYST1{:>9.3}{:>9.3}{:>9.3}{:>7.2}{:>7.2}{:>7.2} P 1 1",
		"CRYST1{:>9.3}{:>9.3}{:>9.3}{:>7.2}{:>7.2}{:>7.2} P 1 1 ",
		len_a, len_b, len_c, alpha, beta, gamma
		@@ -475,6 +510,6 @@ )
		if line.len() < 80 {
		return Err(InvalidFileError::new_err("Line is too short"))
		return Err(biotite::InvalidFileError::new_err("Line is too short"))
		}
		coord[[atom_i, 0]] = line[30..38].trim().parse().map_err(\|_\|
		InvalidFileError::new_err(format!(
		biotite::InvalidFileError::new_err(format!(
		"'{}' cannot be parsed into a float", line[30..38].trim()
		@@ -484,3 +519,3 @@ ))
		coord[[atom_i, 1]] = line[38..46].trim().parse().map_err(\|_\|
		InvalidFileError::new_err(format!(
		biotite::InvalidFileError::new_err(format!(
		"'{}' cannot be parsed into a float", line[38..46].trim()
		@@ -490,3 +525,3 @@ ))
		coord[[atom_i, 2]] = line[46..54].trim().parse().map_err(\|_\|
		InvalidFileError::new_err(format!(
		biotite::InvalidFileError::new_err(format!(
		"'{}' cannot be parsed into a float", line[46..54].trim()
		@@ -586,3 +621,3 @@ ))
		None => length = Some(model_length),
		Some(l) => if model_length != l { return Err(InvalidFileError::new_err(
		Some(l) => if model_length != l { return Err(biotite::InvalidFileError::new_err(
		"Inconsistent number of models"
		@@ -635,3 +670,3 @@ )); }
		string.trim().parse().map_err(\|_\|
		InvalidFileError::new_err(format!(
		biotite::InvalidFileError::new_err(format!(
		"'{}' cannot be parsed into a number", string.trim()
		@@ -642,3 +677,15 @@ ))

		/// Parse a byte into a digit.
		/// Returns a ``PyErr`` if the parsing fails.
		#[inline(always)]
		fn parse_digit(digit: &u8) -> PyResult<i64> {
		(*digit as char).to_digit(10).map_or_else(
		\|\| Err(biotite::InvalidFileError::new_err(format!(
		"'{}' cannot be parsed into a number", digit)
		)),
		\|v\| Ok(v as i64)
		)
		}


		/// If a given `id` exceeds `max_id` the returned ID restarts counting at 1.
		@@ -663,2 +710,2 @@ /// Otherwise, `id` is returned.
		Ok(())
		}
		}

+24

-3

tests/test_fastpdb.py

		@@ -10,3 +10,2 @@ # This source code is part of the Biotite package and is distributed

		from tempfile import TemporaryFile
		import itertools
		@@ -22,6 +21,15 @@ import glob

		DATA_PATH = join(dirname(realpath(__file__)), "data")
		TEST_STRUCTURES = glob.glob(join(DATA_PATH, "*.pdb"))

		TEST_STRUCTURES = glob.glob(join(dirname(realpath(__file__)), "data", "*.pdb"))

		def test_get_remark():
		ref_file = pdb.PDBFile.read(join(DATA_PATH, "1aki.pdb"))

		test_file = fastpdb.PDBFile.read(join(DATA_PATH, "1aki.pdb"))

		for remark in np.arange(0, 1000):
		assert test_file.get_remark(remark) == ref_file.get_remark(remark)


		@pytest.mark.parametrize(
		@@ -162,2 +170,15 @@ "path", TEST_STRUCTURES

		assert test_file_content.getvalue() == ref_file_content.getvalue()
		assert test_file_content.getvalue() == ref_file_content.getvalue()


		def test_get_assembly():
		"""
		Effectively, this test checks whether inheritance works properly,
		as `get_assembly()` is not explicitly implemented in
		`fastpdb.PDBFile`.
		"""
		ref_file = pdb.PDBFile.read(join(DATA_PATH, "1aki.pdb"))

		test_file = fastpdb.PDBFile.read(join(DATA_PATH, "1aki.pdb"))

		assert test_file.get_assembly() == ref_file.get_assembly()

-76

.github/workflows/build.yml

		name: Builds
		on:
		release:
		types: [published]
		workflow_dispatch: {}

		jobs:
		build:
		name: Building distribution
		strategy:
		matrix:
		include:
		- os: ubuntu-latest
		python: '3.8'
		numpy: '1.16'
		source: false
		- os: ubuntu-latest
		python: '3.9'
		numpy: '1.19'
		source: false
		- os: ubuntu-latest
		python: '3.10'
		numpy: '1.21'
		source: true
		- os: macos-latest
		python: '3.8'
		numpy: '1.16'
		source: false
		- os: macos-latest
		python: '3.9'
		numpy: '1.19'
		source: false
		- os: macos-latest
		python: '3.10'
		numpy: '1.21'
		source: false
		- os: windows-latest
		python: '3.8'
		numpy: '1.16'
		source: false
		- os: windows-latest
		python: '3.9'
		numpy: '1.19'
		source: false
		- os: windows-latest
		python: '3.10'
		numpy: '1.21'
		source: false

		runs-on: ${{ matrix.os }}
		defaults:
		run:
		shell: bash -l {0}

		steps:
		- uses: actions/checkout@v2
		- uses: conda-incubator/setup-miniconda@v2
		with:
		activate-environment: fastpdb-dev
		auto-update-conda: true
		python-version: ${{ matrix.python }}
		- name: Installing dependencies
		run: conda install -c conda-forge numpy=$NUMPY_VERSION maturin
		env:
		NUMPY_VERSION: ${{ matrix.numpy }}
		- if: ${{ !matrix.source }}
		name: Building distribution
		run: maturin build --release --no-sdist -i python -o dist
		- if: ${{ matrix.source }}
		name: Building distribution
		run: maturin build --release -i python -o dist
		- uses: actions/upload-artifact@v2
		with:
		name: fastpdb distribution
		path: dist//*
		if-no-files-found: error

-60

.github/workflows/test.yml

		name: Tests

		on: [push, pull_request]

		jobs:
		test-simple:
		name: Testing
		strategy:
		matrix:
		include:
		- os: ubuntu-latest
		python: '3.8'
		numpy: '1.16'
		- os: ubuntu-latest
		python: '3.9'
		numpy: '1.19'
		- os: ubuntu-latest
		python: '3.10'
		numpy: '1.21'
		- os: macos-latest
		python: '3.8'
		numpy: '1.16'
		- os: macos-latest
		python: '3.9'
		numpy: '1.19'
		- os: macos-latest
		python: '3.10'
		numpy: '1.21'
		- os: windows-latest
		python: '3.8'
		numpy: '1.16'
		- os: windows-latest
		python: '3.9'
		numpy: '1.19'
		- os: windows-latest
		python: '3.10'
		numpy: '1.21'

		runs-on: ${{ matrix.os }}
		defaults:
		run:
		shell: bash -l {0}

		steps:
		- uses: actions/checkout@v2
		- uses: conda-incubator/setup-miniconda@v2
		with:
		activate-environment: fastpdb-test
		auto-update-conda: true
		python-version: ${{ matrix.python }}
		- name: Installing dependencies
		run: conda install -c conda-forge numpy=$NUMPY_VERSION "biotite>=0.33" maturin pytest
		env:
		NUMPY_VERSION: ${{ matrix.numpy }}
		- name: Building distribution
		run: maturin build --release -i python -o dist
		- name: Installing distribution
		run: pip install .//dist//*.whl
		- name: Testing code
		run: pytest --assert=plain

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