moving project meta and packages search to pyproject.toml

INSTALL

@@ -8,7 +8,7 @@ See also: http://pymolwiki.org/index.php/Linux_Install
 REQUIREMENTS
 
     - C++17 compiler (e.g. gcc 8+)
-    - CMake (3.13+)
+    - CMake (3.15+)
     - Python 3.9+
     - Pmw (Python Megawidgets) (optional, for legacy GUI/plugins)
       https://github.com/schrodinger/pmw-patched

create_shadertext.py

@@ -8,16 +8,18 @@
 from os.path import dirname
 from subprocess import Popen, PIPE
 
-def create_all(generated_dir, pymoldir="."):
+def create_all(pymoldir="."):
     '''
     Generate various stuff
     '''
+    generated_dir = os.path.join(os.environ.get("PYMOL_BLD", "build"), "generated")
     create_shadertext(
             os.path.join(pymoldir, "data", "shaders"),
             generated_dir,
             os.path.join(generated_dir, "ShaderText.h"),
             os.path.join(generated_dir, "ShaderText.cpp"))
     create_buildinfo(generated_dir, pymoldir)
+    print(generated_dir)
 
 class openw(object):
     """
@@ -129,6 +131,7 @@ def create_buildinfo(outputdir, pymoldir='.'):
 #define _PYMOL_BUILD_GIT_SHA "%s"
         ''' % (time.time(), sha), file=out)
 
+create_all()
 if __name__ == "__main__":
     create_shadertext(*sys.argv[1:6])
     create_buildinfo(dirname(sys.argv[4]), dirname(dirname(sys.argv[1])))

meson.build

@@ -0,0 +1,114 @@
+project(
+  'pymol',
+  'c', 'cpp',
+  meson_version: '>= 1.4.0',
+  default_options: [
+    'cpp_std=c++14',
+  ],
+)
+
+#generated_dir = run_command('./create_shadertext.py', check: true).stdout().strip()
+
+dependencies = [dependency('libpng'), dependency('freetype2')]
+include_dirs = ['include']
+src_dirs = [
+    'ov/src/',
+    'layer0',
+    'layer1',
+    'layer2',
+    'layer3',
+    'layer4',
+    'layer5',
+]
+
+macros = [
+  '-D_PYMOL_LIBPNG',
+  '-D_PYMOL_FREETYPE',
+  '-D_PYMOL_NUMPY',
+]
+
+flags = []
+if host_machine.system() == 'windows'
+  flags += '-WMP'
+else
+  flags += [
+  '-Werror=return-type',
+  '-Wunused-variable',
+  '-Wno-switch',
+  '-Wno-narrowing',
+  '-Wno-char-subscripts',
+]
+endif
+
+
+if get_option('use-openmp')
+  openmp_dep = dependency('openmp')
+  dependencies += openmp_dep
+  # shouldn't it be _PYMOL_OPENMP?
+  macros += '-DPYMOL_OPENMP'
+endif
+
+if not get_option('no-vmd-plugins')
+  include_dirs += 'contrib/uiuc/plugins/include'
+  src_dirs += 'contrib/uiuc/plugins/molfile_plugin/src'
+  dependencies += dependency('netcdf')
+  macros += '-D_PYMOL_VMD_PLUGINS'
+endif
+
+if not get_option('no-libxml')
+  dependencies += dependency('libxml-2.0')
+  macros += '-D_PYMOL_VMD_PLUGINS'
+endif
+
+msg_dep = get_option('use-msgpackc')
+if msg_dep != 'guess'
+  msgpackc_dep = dependency('msgpackc')
+  dependencies += msgpackc_dep
+else
+  macros += '-D_PYMOL_NO_MSGPACKC'
+endif
+
+if not get_option('no-glut')
+  macros += '-D_PYMOL_NO_MAIN'
+endif
+
+if get_option('testing')
+  src_dirs += 'layerCTest'
+  macros += '-D_PYMOL_CTEST'
+endif
+
+if get_option('openvr')
+  dependencies += dependency('openvr')
+  macros += '-D_PYMOL_OPENVR'
+endif
+
+# macos
+if host_machine.system() == 'darwin'
+  dependencies += [dependency('GLEW'), dependency('glut')]
+  # shouldn't it be _PYMOL_CURVE_VALIDATE?
+  macros += '-DPYMOL_CURVE_VALIDATE'
+
+endif
+
+pymol_cpp_args = macros + flags
+
+py = import('python').find_installation(pure: false)
+py.extension_module(
+  'pymol._cmd',
+  src_dirs,
+  include_directories : include_dirs,
+  cpp_args: pymol_cpp_args,
+  dependencies: dependencies,
+  install: true,
+)
+
+py.extension_module(
+  'chempy.champ._champ',
+  'contrib/champ',
+  install: true,
+)
+
+py3.install_sources(
+  'modules/',
+)
+

meson_options.txt

@@ -0,0 +1,64 @@
+option(
+  'no-glut',
+  type : 'boolean',
+  value : true,
+  description : 'link with GLUT (legacy GUI)'
+)
+
+option(
+  'no-osx-frameworks',
+  type : 'boolean',
+  value : true,
+  description : 'on MacOS use XQuartz instead of native frameworks'
+)
+
+option(
+  'no-libxml',
+  type : 'boolean',
+  value : false,
+  description : 'skip libxml2 dependency, disables COLLADA export'
+)
+
+option(
+  'use-openmp',
+  type : 'boolean',
+  value : true,
+  description : 'Use OpenMP'
+)
+
+option(
+  'use-vtkm',
+  type : 'combo',
+  choices : ['1.5', '1.6', '1.7', 'no'],
+  value : 'no',
+  description : 'Use VTK-m for isosurface generation'
+)
+
+option(
+  'use-msgpackc',
+  type : 'combo',
+  choices : ['c++11', 'c', 'guess', 'no'],
+  value : 'guess',
+  description : 'c++11: use msgpack-c header-only library; c: link against shared library; no: disable fast MMTF load support'
+)
+
+option(
+  'testing',
+  type : 'boolean',
+  value : false,
+  description : 'Build C-level tests'
+)
+
+option(
+  'openvr',
+  type : 'boolean',
+  value : false
+)
+
+option(
+  'no-vmd-plugins',
+  type : 'boolean',
+  value : true,
+  description : 'Disable VMD molfile plugins (libnetcdf dependency)'
+)
+

pyproject.toml

@@ -0,0 +1,33 @@
+[project]
+name = "pymol"
+readme = "README.md"
+requires-python = ">=3.9"
+license = {file = "LICENSE"}
+description = """
+PyMOL is a Python-enhanced molecular graphics tool.
+It excels at 3D visualization of proteins, small molecules, density,
+surfaces, and trajectories. It also includes molecular editing,
+ray tracing, and movies. Open Source PyMOL is free to everyone!
+"""
+dynamic=["version"]
+authors = [
+  {name = "Schrodinger", email = "[email protected]"},
+]
+
+[build-system]
+requires = ["meson-python>=0.15.0"]
+build-backend = "mesonpy"
+
+[project.scripts]
+pymol = "modules.pymol:launch"
+
+[project.gui-scripts]
+pymol-gui = "modules.pymol:launch_gui"
+
+[project.urls]
+Homepage = "https://pymol.org"
+Documentation = "https://pymol.org/dokuwiki"
+Repository = "https://github.com/schrodinger/pymol-open-source"
+"Bug Tracker" = "https://github.com/schrodinger/pymol-open-source/issues"
+Changelog = "https://github.com/schrodinger/pymol-open-source/blob/master/ChangeLog"
+