Work towards a standalone conda package generation

.github/meta.yaml.template

@@ -0,0 +1,64 @@
+{% set name = "dxtbx" %}
+{% set version = "3.24.0.dev0" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  path: .
+
+build:
+  skip: true  # [py<10]
+  number: 0
+  entry_points:
+    - cxi.image2pickle = dxtbx.command_line.image2pickle:run
+    - cxi.image_average = dxtbx.command_line.image_average:run
+    - dev.dxtbx.debug_memory = dxtbx.command_line.debug_memory:run
+    - dev.dxtbx.read_sequence = dxtbx.command_line.read_sequence:run
+    - dxtbx.any2nexus = dxtbx.command_line.any2nexus:run
+    - dxtbx.depends_on = dxtbx.command_line.depends_on:run
+    - dxtbx.detector_superpose = dxtbx.command_line.detector_superpose:run
+    - dxtbx.display_parallax_correction = dxtbx.command_line.display_parallax_correction:run
+    - dxtbx.dlsnxs2cbf = dxtbx.command_line.dlsnxs2cbf:run
+    - dxtbx.image2pickle = dxtbx.command_line.image2pickle:run
+    - dxtbx.image_average = dxtbx.command_line.image_average:run
+    - dxtbx.install_format = dxtbx.command_line.install_format:run
+    - dxtbx.overload = dxtbx.command_line.overload:run
+    - dxtbx.plot_detector_models = dxtbx.command_line.plot_detector_models:run
+    - dxtbx.print_header = dxtbx.command_line.print_header:run
+    - dxtbx.print_matching_images = dxtbx.command_line.print_matching_images:run
+    - dxtbx.radial_average = dxtbx.command_line.radial_average:run
+    - dxtbx.saturation = dxtbx.command_line.saturation:run
+    - dxtbx.show_mask_info = dxtbx.command_line.show_mask_info:run
+    - dxtbx.show_matching_formats = dxtbx.command_line.show_matching_formats:run
+    - dxtbx.show_registry = dxtbx.command_line.show_registry:run
+
+requirements:
+  $REQUIRES
+
+test:
+  source_files:
+    - dxtbx/tests
+    - dxtbx/conftest.py
+  requires:
+      $TEST_REQUIRES
+  imports:
+    - dxtbx.ext
+  commands:
+    - pytest $SRC_DIR/dxtbx/tests --regression  # [not win]
+    - pytest %SRC_DIR%/dxtbx/tests --regression  # [win]
+    - pip check
+
+about:
+  home: https://github.com/cctbx/dxtbx
+  license: BSD-3-Clause
+  license_family: BSD
+  license_file: dxtbx/LICENSE.txt
+  summary: Diffraction Experiment Toolbox
+  description: |
+    A cctbx-style toolbox to describe single-crystal diffraction experiments,
+    where a monochromatic beam is used to illuminate a sample which is rotated
+    during the exposure and diffraction recorded on a flat area detector.
+  doc_url: https://dials.github.io/documentation/index.html
+  dev_url: https://github.com/cctbx/dxtbx

.github/parse_dependencies.py

@@ -95,12 +95,6 @@ def _merge_dependency_lists(source, merge_into):
             indices[pkg] = len(merge_into) - 1
 
 
-# def _merge_dependency_dictionaries(sources):
-#     # type: (list[dict[str, Dependency]]) -> dict[str, Dependency]
-#     """Merge multiple parsed dependency dictionaries into one."""
-#     Evidently WIP?
-
-
 class DependencySelectorParser(object):
     """
     Parse simple conda-build selectors syntax, with optional variables.
@@ -143,13 +137,12 @@ def preprocess(self, data):
         output_lines = []
         for line in data.splitlines():
             match = re_selector.search(line)
-
             if match:
                 if self._parse_expression(match.group(1)):
-                    output_lines.append(line)
-            elif re_pin.search(line):
-                # Ignore pin_compatible dependencies
-                continue
+                    output_lines.append(line[: match.start()].rstrip())
+            # elif re_pin.search(line):
+            #     # Ignore pin_compatible dependencies
+            #     continue
             else:
                 output_lines.append(line)
         return "\n".join(output_lines)
@@ -172,9 +165,10 @@ def parse_file(self, filename):
         output = {}  # type: Dependencies
         current_section = None  # type: SectionName | None
         for n, line in enumerate(data.splitlines()):
-            if "#" in line:
-                line = line[: line.index("#")]
             line = line.strip()
+            # Ignore pure comment lines
+            if line.lstrip().startswith("#"):
+                continue
             if line.endswith(":"):
                 new_section = line[:-1].strip()
                 assert new_section in VALID_SECTIONS

.github/prepare_conda_build.py

@@ -0,0 +1,64 @@
+#!/usr/bin/env python
+from __future__ import annotations
+
+import shlex
+import subprocess
+import sys
+import textwrap
+from pathlib import Path
+
+template = Path(__file__).parent.joinpath("meta.yaml.template").read_text()
+
+
+# Get the indents
+def _get_indent_on_line_containing(text: str):
+    lines = template.splitlines()
+    for num, line in enumerate(lines):
+        if text in lines[num]:
+            break
+    else:
+        raise ValueError(f"Could not find {text} in template")
+
+    return len(line) - len(line.lstrip())
+
+
+# Work out how much we need to indent the requirement sections
+DEPS_INDENT = _get_indent_on_line_containing("$REQUIRES")
+TEST_INDENT = _get_indent_on_line_containing("$TEST_REQUIRES")
+
+
+def _run_parser(*args):
+    # Generate the dependency sections
+    cmd = [
+        sys.executable,
+        Path(__file__).parent / "parse_dependencies.py",
+        Path(__file__).parent.parent / "dependencies.yaml",
+        "--conda-build",
+        *args,
+    ]
+    cmd = [str(x) for x in cmd]
+    try:
+        proc = subprocess.run(
+            cmd, check=True, text=True, stdout=subprocess.PIPE, stderr=subprocess.STDOUT
+        )
+    except subprocess.CalledProcessError as p:
+        print("Error getting dependencies " + " ".join(args) + ":")
+        print(" + " + shlex.join(cmd))
+        print(p.stdout)
+        sys.exit(1)
+
+    return proc.stdout
+
+
+deps = _run_parser("--build", "--host", "--run")
+deps_test = textwrap.dedent("\n".join(_run_parser("--test").splitlines()[1:]))
+
+template = template.replace(
+    "$REQUIRES", textwrap.indent(deps, " " * DEPS_INDENT).lstrip()
+)
+template = template.replace(
+    "$TEST_REQUIRES", textwrap.indent(deps_test, " " * TEST_INDENT).lstrip()
+)
+out_file = Path(__file__).parent.parent / "meta.yaml"
+out_file.write_text(template)
+print(f"Written to {out_file}")

build.sh

@@ -0,0 +1,16 @@
+#!/usr/bin/env bash
+
+if [[ $CONDA_TOOLCHAIN_BUILD != $CONDA_TOOLCHAIN_HOST ]]; then
+    # Conda does some swizzling when cross compiling, including moving
+    # the site-packages folder to the build prefix. So let's just
+    # manually add this to the compiler search path.
+    CFLAGS="-isystem $BUILD_PREFIX/lib/python$PY_VER/site-packages $CXXFLAGS"
+    CXXFLAGS="-isystem $BUILD_PREFIX/lib/python$PY_VER/site-packages $CXXFLAGS"
+fi
+
+mkdir _build
+cd _build
+cmake ${CMAKE_ARGS} ../dxtbx "-DCMAKE_INSTALL_PREFIX=$PREFIX" "-DPython_EXECUTABLE=$PYTHON" -GNinja
+cmake --build .
+cmake --install .
+$PYTHON -mpip install ../dxtbx