""" setup.py: Used for building python wrappers for Simbios' OpenMM library. """ import ast import re import os import sys import platform import numpy from setuptools import setup from Cython.Build import cythonize MAJOR_VERSION_NUM='@OPENMM_MAJOR_VERSION@' MINOR_VERSION_NUM='@OPENMM_MINOR_VERSION@' BUILD_INFO='@OPENMM_BUILD_VERSION@' IS_RELEASED = False __author__ = "Peter Eastman" __version__ = "%s.%s" % (MAJOR_VERSION_NUM, MINOR_VERSION_NUM) def reportError(message): sys.stdout.write("ERROR: ") sys.stdout.write(message) sys.stdout.write("\nExiting\n") sys.exit(1) def removeRecursive(dir): for file in os.listdir(dir): path = os.path.join(dir, file) if os.path.isdir(path): removeRecursive(path) else: os.remove(path) os.rmdir(dir) def removePackage(mod, verbose): try: pathList = mod.__path__ except AttributeError: return if len(pathList) > 1: raise Exception("more than one item in openmm.__path__") installPath = pathList[0] if os.path.exists(installPath): if verbose: sys.stdout.write('REMOVING "%s"\n' % installPath) removeRecursive(installPath) def uninstall(verbose=True): save_path=sys.path[:] sys.path=[] for item in save_path: if item!='.' and item!=os.getcwd(): sys.path.append(item) try: import simtk.openmm removePackage(simtk.openmm, verbose) except ImportError: pass try: import simtk.unit as unit removePackage(unit, verbose) except ImportError: pass try: import openmm removePackage(openmm, verbose) except ImportError: pass sys.path=save_path def writeVersionPy(filename="openmm/version.py", major_version_num=MAJOR_VERSION_NUM, minor_version_num=MINOR_VERSION_NUM, build_info=BUILD_INFO): """Write a version.py file into the python source directory before installation. If a version.py file already exists, we assume that it contains only the git_revision information, since from within this python session in the python staging directory, we're not in the version controlled directory hierarchy. When cmake is copying files into the PYTHON_STAGING_DIRECTORY, it will write the git revision to version.py. We read that, and then overwrite it. """ cnt = """ # THIS FILE IS GENERATED FROM OPENMM SETUP.PY short_version = '%(version)s' version = '%(version)s' full_version = '%(full_version)s' git_revision = '%(git_revision)s' release = %(isrelease)s openmm_library_path = r'%(path)s' if not release: version = full_version """ if os.path.exists(filename): # git_revision is written to the file by cmake with open(filename) as f: text = f.read() match = re.search(r"git_revision\s+=\s+(.*)", text, re.MULTILINE) try: git_revision = ast.literal_eval(match.group(1)) except: # except anything, including no re match or # literal_eval failing git_revision = 'Unknown' else: git_revision = 'Unknown' version = full_version = '%s.%s.%s' % (major_version_num, minor_version_num, build_info) if not IS_RELEASED: full_version += '.dev-' + git_revision[:7] with open(filename, 'w') as a: a.write(cnt % {'version': version, 'full_version' : full_version, 'git_revision' : git_revision, 'isrelease': str(IS_RELEASED), 'path': os.getenv('OPENMM_LIB_PATH')}) def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM, minor_version_num=MINOR_VERSION_NUM, build_info=BUILD_INFO): from setuptools import Extension setupKeywords = {} setupKeywords["name"] = "OpenMM" setupKeywords["version"] = "%s.%s.%s%s" % (major_version_num, minor_version_num, build_info, os.getenv('VERSION_SUFFIX', '')) setupKeywords["author"] = "Peter Eastman" setupKeywords["license"] = \ "Python Software Foundation License (BSD-like)" setupKeywords["url"] = "https://openmm.org" setupKeywords["download_url"] = "https://openmm.org" setupKeywords["packages"] = [ "simtk", "simtk.unit", "simtk.openmm", "simtk.openmm.app", "openmm", "openmm.unit", "openmm", "openmm.app", "openmm.app.internal", "openmm.app.internal.charmm", "openmm.app.internal.pdbx", "openmm.app.internal.pdbx.reader", "openmm.app.internal.pdbx.writer"] setupKeywords["data_files"] = [] setupKeywords["package_data"] = {"openmm" : [], "openmm.app" : ['data/*.xml', 'data/*.pdb', 'data/amber14/*.xml', 'data/amber19/*.xml', 'data/charmm36/*.xml', 'data/charmm36_2024/*.xml', 'data/implicit/*.xml'], "openmm.app.internal" : []} setupKeywords["install_requires"] = ["numpy"] setupKeywords["extras_require"] = {"cuda12": [f"OpenMM-CUDA-12=={setupKeywords['version']}; platform_system != \"Darwin\""], "cuda13": [f"OpenMM-CUDA-13=={setupKeywords['version']}; platform_system != \"Darwin\""], "hip6": [f"OpenMM-HIP-6=={setupKeywords['version']}; platform_system != \"Darwin\" and platform_machine == \"x86_64\""], "hip7": [f"OpenMM-HIP-7=={setupKeywords['version']}; platform_system != \"Darwin\" and platform_machine == \"x86_64\""]} setupKeywords["platforms"] = ["Linux", "Mac OS X", "Windows"] setupKeywords["description"] = \ "Python wrapper for OpenMM (a C++ MD package)" setupKeywords["long_description"] = \ """OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes. """ define_macros = [('MAJOR_VERSION', major_version_num), ('MINOR_VERSION', minor_version_num)] libraries=['OpenMM', 'OpenMMAmoeba', 'OpenMMRPMD', 'OpenMMDrude', ] if 'OPENMM_USE_DEBUG_LIBS' in os.environ: if platform.system() == "Windows": raise Exception("use of OpenMM debug libs not supported on Win OS") else: sys.stdout.write("WARNING: using debug libs:\n") for ii in range(len(libraries)): libraries[ii]="%s_d" % libraries[ii] sys.stdout.write("%s\n" % libraries[ii]) openmm_include_path = os.getenv('OPENMM_INCLUDE_PATH') if not openmm_include_path: reportError("Set OPENMM_INCLUDE_PATH to point to the include directory for OpenMM") openmm_lib_path = os.getenv('OPENMM_LIB_PATH') if not openmm_lib_path: reportError("Set OPENMM_LIB_PATH to point to the lib directory for OpenMM") extra_compile_args=['-std=c++11'] extra_link_args=[] if platform.system() == "Windows": define_macros.append( ('WIN32', None) ) define_macros.append( ('_WINDOWS', None) ) define_macros.append( (' _MSC_VER', None) ) extra_compile_args.append('/EHsc') else: if platform.system() == 'Darwin': extra_compile_args += ['-stdlib=libc++'] extra_link_args += ['-stdlib=libc++', '-Wl', '-rpath', openmm_lib_path] if 'MACOSX_DEPLOYMENT_TARGET' not in os.environ and platform.processor() != 'arm': extra_compile_args += ['-mmacosx-version-min=10.7'] extra_link_args += ['-mmacosx-version-min=10.7'] # Hard-code CC and CXX to clang, since gcc/g++ will *not* work with # Anaconda, despite the fact that distutils will try to use them. # System Python, homebrew, and MacPorts on Macs will always use # clang, so this hack should always work and fix issues with users # that have GCC installed from MacPorts or homebrew *and* Anaconda if 'CC' not in os.environ: os.environ['CC'] = 'clang' os.environ['CXX'] = 'clang++' library_dirs=[openmm_lib_path] include_dirs=openmm_include_path.split(';') include_dirs.append(numpy.get_include()) extensionArgs = {"name": "openmm._openmm", "sources": ["src/swig_doxygen/OpenMMSwig.cxx"], "include_dirs": include_dirs, "define_macros": define_macros, "library_dirs": library_dirs, "libraries": libraries, "extra_compile_args": extra_compile_args, "extra_link_args": extra_link_args} if platform.system() != "Windows": extensionArgs["runtime_library_dirs"] = library_dirs setupKeywords["ext_modules"] = [Extension(**extensionArgs)] setupKeywords["ext_modules"] += cythonize('openmm/app/internal/*.pyx') setupKeywords["ext_modules"] +=cythonize(Extension( "openmm.app.internal.xtc_utils", sources=[ "openmm/app/internal/xtc_utils/src/xdrfile_xtc.cpp", "openmm/app/internal/xtc_utils/src/xdrfile.cpp", "openmm/app/internal/xtc_utils/src/xtc.cpp", "openmm/app/internal/xtc_utils/xtc.pyx", ], include_dirs=include_dirs +[ "openmm/app/internal/xtc_utils/include", "openmm/app/internal/xtc_utils/", numpy.get_include(), ], language="c++", )) outputString = '' firstTab = 40 secondTab = 60 for key in sorted(iter(setupKeywords)): value = setupKeywords[key] outputString += key.rjust(firstTab) + str( value ).rjust(secondTab) + "\n" sys.stdout.write("%s" % outputString) return setupKeywords def main(): if sys.version_info < (2, 7): reportError("OpenMM requires Python 2.7 or better.") if platform.system() == 'Darwin': macVersion = [int(x) for x in platform.mac_ver()[0].split('.')] if tuple(macVersion) < (10, 5): reportError("OpenMM requires Mac OS X Leopard (10.5) or better.") try: uninstall() except: pass setupKeywords=buildKeywordDictionary() writeVersionPy() setup(**setupKeywords) if __name__ == '__main__': main()