diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 00000000000..887a2c18f01 --- /dev/null +++ b/.gitattributes @@ -0,0 +1,2 @@ +# SCM syntax highlighting & preventing 3-way merges +pixi.lock merge=binary linguist-language=YAML linguist-generated=true diff --git a/.gitignore b/.gitignore index e9f3571ca8e..f29da66c9dd 100644 --- a/.gitignore +++ b/.gitignore @@ -52,3 +52,11 @@ benchmarks/results .idea .vscode *.lock +!pixi.lock + +# meson +.wraplock +build-install +# pixi environments +.pixi/* +!.pixi/config.toml diff --git a/package/.spin/cmds.py b/package/.spin/cmds.py new file mode 100644 index 00000000000..90362be1850 --- /dev/null +++ b/package/.spin/cmds.py @@ -0,0 +1,9 @@ +import spin + + +@spin.util.extend_command(spin.cmds.meson.test, doc="") +def test(*, parent_callback, pytest_args, tests, coverage, + **kwargs): + pytest_args = ('MDAnalysisTests',) + pytest_args + parent_callback(**{"pytest_args": pytest_args, "tests": tests, + "coverage": coverage, **kwargs}) diff --git a/package/MDAnalysis/analysis/data/meson.build b/package/MDAnalysis/analysis/data/meson.build new file mode 100644 index 00000000000..68e381d8959 --- /dev/null +++ b/package/MDAnalysis/analysis/data/meson.build @@ -0,0 +1,8 @@ +py3.install_sources([ + '__init__.py', + 'janin_ref_data.npy', + 'rama_ref_data.npy', + 'filenames.py', + ], + subdir: 'MDAnalysis/analysis/data' +) diff --git a/package/MDAnalysis/analysis/dssp/meson.build b/package/MDAnalysis/analysis/dssp/meson.build new file mode 100644 index 00000000000..740a325d6c9 --- /dev/null +++ b/package/MDAnalysis/analysis/dssp/meson.build @@ -0,0 +1,7 @@ +py3.install_sources([ + '__init__.py', + 'dssp.py', + 'pydssp_numpy.py', + ], + subdir: 'MDAnalysis/analysis/dssp' +) diff --git a/package/MDAnalysis/analysis/encore/clustering/meson.build b/package/MDAnalysis/analysis/encore/clustering/meson.build new file mode 100644 index 00000000000..c3710d1cf56 --- /dev/null +++ b/package/MDAnalysis/analysis/encore/clustering/meson.build @@ -0,0 +1,21 @@ +affinityprop_src = ['src/ap.c'] + +py3.extension_module('affinityprop', + affinityprop_src + [cython_gen.process('affinityprop.pyx')], + cpp_args: cython_c_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/analysis/encore/clustering' +) + +py3.install_sources([ + 'ClusterCollection.py', + 'ClusteringMethod.py', + '__init__.py', + 'cluster.py', + ], + subdir: 'MDAnalysis/analysis/encore/clustering' +) diff --git a/package/MDAnalysis/analysis/encore/dimensionality_reduction/meson.build b/package/MDAnalysis/analysis/encore/dimensionality_reduction/meson.build new file mode 100644 index 00000000000..592a681871a --- /dev/null +++ b/package/MDAnalysis/analysis/encore/dimensionality_reduction/meson.build @@ -0,0 +1,21 @@ +affinityprop_src = ['src/spe.c'] + +py3.extension_module('stochasticproxembed', + affinityprop_src + [cython_gen.process('stochasticproxembed.pyx')], + c_args: cython_c_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/analysis/encore/dimensionality_reduction' +) + +py3.install_sources([ +'DimensionalityReductionMethod.py', +'__init__.py', +'reduce_dimensionality.py', + ], + subdir: 'MDAnalysis/analysis/encore/dimensionality_reduction' +) + diff --git a/package/MDAnalysis/analysis/encore/meson.build b/package/MDAnalysis/analysis/encore/meson.build new file mode 100644 index 00000000000..27ffee24e9c --- /dev/null +++ b/package/MDAnalysis/analysis/encore/meson.build @@ -0,0 +1,21 @@ +py3.extension_module('cutils', + [cython_gen_cpp.process('cutils.pyx')], + cpp_args: cython_cpp_args, + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/analysis/encore' +) + +py3.install_sources([ +'__init__.py', +'bootstrap.py', +'confdistmatrix.py', +'covariance.py', +'similarity.py', +'utils.py', + ], + subdir: 'MDAnalysis/analysis/encore' +) + +subdir('clustering') +subdir('dimensionality_reduction') diff --git a/package/MDAnalysis/analysis/hbonds/meson.build b/package/MDAnalysis/analysis/hbonds/meson.build new file mode 100644 index 00000000000..c3e70fe671c --- /dev/null +++ b/package/MDAnalysis/analysis/hbonds/meson.build @@ -0,0 +1,7 @@ +py3.install_sources([ +'__init__.py', +'hbond_autocorrel.py', + ], + subdir: 'MDAnalysis/analysis/hbonds' +) + diff --git a/package/MDAnalysis/analysis/hole2/meson.build b/package/MDAnalysis/analysis/hole2/meson.build new file mode 100644 index 00000000000..5489eb95e80 --- /dev/null +++ b/package/MDAnalysis/analysis/hole2/meson.build @@ -0,0 +1,5 @@ +py3.install_sources([ + '__init__.py', + ], + subdir: 'MDAnalysis/analysis/hole2' +) diff --git a/package/MDAnalysis/analysis/hydrogenbonds/meson.build b/package/MDAnalysis/analysis/hydrogenbonds/meson.build new file mode 100644 index 00000000000..f185aaabcc7 --- /dev/null +++ b/package/MDAnalysis/analysis/hydrogenbonds/meson.build @@ -0,0 +1,9 @@ +py3.install_sources([ + '__init__.py', + 'hbond_autocorrel.py', + 'wbridge_analysis.py', + 'hbond_analysis.py', + ], + subdir: 'MDAnalysis/analysis/hydrogenbonds' +) + diff --git a/package/MDAnalysis/analysis/meson.build b/package/MDAnalysis/analysis/meson.build new file mode 100644 index 00000000000..03dff59113d --- /dev/null +++ b/package/MDAnalysis/analysis/meson.build @@ -0,0 +1,37 @@ +py3.install_sources([ +'__init__.py', +'backends.py', +'bat.py', +'contacts.py', +'density.py', +'dielectric.py', +'dihedrals.py', +'distances.py', +'helix_analysis.py', +'leaflet.py', +'nucleicacids.py', +'nuclinfo.py', +'pca.py', +'results.py', +'rms.py', +'gnm.py', +'lineardensity.py', +'psa.py', +'waterdynamics.py', +'base.py', +'rdf.py', +'align.py', +'atomicdistances.py', +'diffusionmap.py', +'msd.py', +'polymer.py', + ], + subdir: 'MDAnalysis/analysis' +) + +subdir('data') +subdir('dssp') +subdir('hydrogenbonds') +subdir('encore') +subdir('hole2') +subdir('hbonds') diff --git a/package/MDAnalysis/auxiliary/meson.build b/package/MDAnalysis/auxiliary/meson.build new file mode 100644 index 00000000000..add10336c1a --- /dev/null +++ b/package/MDAnalysis/auxiliary/meson.build @@ -0,0 +1,9 @@ +py3.install_sources([ + '__init__.py', + 'base.py', + 'core.py', + 'EDR.py', + 'XVG.py', + ], + subdir: 'MDAnalysis/auxiliary' +) diff --git a/package/MDAnalysis/converters/meson.build b/package/MDAnalysis/converters/meson.build new file mode 100644 index 00000000000..c3cdb2ca9bc --- /dev/null +++ b/package/MDAnalysis/converters/meson.build @@ -0,0 +1,14 @@ +py3.install_sources([ + 'OpenMM.py', + 'OpenMMParser.py', + 'ParmEdParser.py', + 'base.py', + 'ParmEd.py', + 'RDKit.py', + 'RDKitInferring.py', + 'RDKitParser.py', + '__init__.py', + ], + subdir: 'MDAnalysis/converters' +) + diff --git a/package/MDAnalysis/coordinates/meson.build b/package/MDAnalysis/coordinates/meson.build new file mode 100644 index 00000000000..6f2a46ad9e4 --- /dev/null +++ b/package/MDAnalysis/coordinates/meson.build @@ -0,0 +1,47 @@ +py3.extension_module('timestep', + [cython_gen_cpp.process('timestep.pyx')], + cpp_args: cython_cpp_args, + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/coordinates' +) + +py3.install_sources([ + 'CRD.py', + 'DMS.py', + 'FHIAIMS.py', + 'NAMDBIN.py', + 'ParmEd.py', + 'TNG.py', + 'core.py', + 'null.py', + 'DLPoly.py', + 'GRO.py', + 'GSD.py', + 'INPCRD.py', + 'MMTF.py', + 'PDBQT.py', + 'PQR.py', + 'TRJ.py', + 'TRZ.py', + 'XDR.py', + 'TRC.py', + 'base.py', + 'DCD.py', + 'GMS.py', + 'H5MD.py', + 'LAMMPS.py', + 'MOL2.py', + 'PDB.py', + 'TPR.py', + 'TRR.py', + 'TXYZ.py', + 'XTC.py', + 'XYZ.py', + '__init__.py', + 'chain.py', + 'chemfiles.py', + 'memory.py', + ], + subdir: 'MDAnalysis/coordinates' +) diff --git a/package/MDAnalysis/core/meson.build b/package/MDAnalysis/core/meson.build new file mode 100644 index 00000000000..f09f25216e8 --- /dev/null +++ b/package/MDAnalysis/core/meson.build @@ -0,0 +1,14 @@ +py3.install_sources([ + '__init__.py', + '_get_readers.py', + 'accessors.py', + 'groups.py', + 'topology.py', + 'topologyattrs.py', + 'topologyobjects.py', + 'selection.py', + 'universe.py', + ], + subdir: 'MDAnalysis/core' +) + diff --git a/package/MDAnalysis/guesser/meson.build b/package/MDAnalysis/guesser/meson.build new file mode 100644 index 00000000000..66fb156486c --- /dev/null +++ b/package/MDAnalysis/guesser/meson.build @@ -0,0 +1,9 @@ +py3.install_sources([ + '__init__.py', + 'tables.py', + 'base.py', + 'default_guesser.py', + ], + subdir: 'MDAnalysis/guesser' +) + diff --git a/package/MDAnalysis/lib/formats/meson.build b/package/MDAnalysis/lib/formats/meson.build new file mode 100644 index 00000000000..e851bc4217f --- /dev/null +++ b/package/MDAnalysis/lib/formats/meson.build @@ -0,0 +1,46 @@ +py3.extension_module('cython_util', + [cython_gen_cpp.process('cython_util.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib/formats' +) + +py3.extension_module('libdcd', + [cython_gen_cpp.process('libdcd.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib/formats' +) + +xdr_src = [ + 'src/xdrfile_trr.c', + 'src/xdrfile_xtc.c', + 'src/xdrfile.c', + 'src/trr_seek.c', + 'src/xtc_seek.c', +] + +py3.extension_module('libmdaxdr', + xdr_src + [cython_gen_cpp.process('libmdaxdr.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib/formats' +) + +py3.install_sources([ + '__init__.py', + ], + subdir: 'MDAnalysis/lib/formats' +) diff --git a/package/MDAnalysis/lib/meson.build b/package/MDAnalysis/lib/meson.build new file mode 100644 index 00000000000..7ec3e5e91bb --- /dev/null +++ b/package/MDAnalysis/lib/meson.build @@ -0,0 +1,97 @@ +py3.extension_module('_cutil', + [cython_gen_cpp.process('_cutil.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib' +) + +py3.extension_module('qcprot', + [cython_gen_cpp.process('qcprot.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib' +) + +py3.extension_module('_augment', + [cython_gen_cpp.process('_augment.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib' +) + +transformations_src = [ + 'src/transformations/transformations.c', +] + +py3.extension_module('_transformations', + transformations_src, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib' +) + +py3.extension_module('nsgrid', + [cython_gen_cpp.process('nsgrid.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib' +) + +py3.extension_module('c_distances', + [cython_gen_cpp.process('c_distances.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib' +) + +py3.extension_module('c_distances_openmp', + [cython_gen_cpp.process('c_distances_openmp.pyx')], + cpp_args: cython_cpp_args, + include_directories: [ + 'include', + ], + dependencies: np_dep, + install: true, + subdir: 'MDAnalysis/lib' +) + +py3.install_sources([ + 'NeighborSearch.py', + '__init__.py', + 'correlations.py', + 'log.py', + 'mdamath.py', + 'picklable_file_io.py', + 'pkdtree.py', + 'transformations.py', + 'util.py', + '_distopia.py', + 'distances.py', + ], + subdir: 'MDAnalysis/lib' +) + +subdir('formats') diff --git a/package/MDAnalysis/meson.build b/package/MDAnalysis/meson.build new file mode 100644 index 00000000000..e34435d7e7f --- /dev/null +++ b/package/MDAnalysis/meson.build @@ -0,0 +1,75 @@ +incdir_numpy = meson.get_external_property('numpy-include-dir', 'not-given') +if incdir_numpy == 'not-given' + incdir_numpy = run_command(py3, + [ + '-c', + '''import os +import numpy as np +try: + incdir = os.path.relpath(np.get_include()) +except Exception: + incdir = np.get_include() +print(incdir) + ''' + ], + check: true + ).stdout().strip() + + # We do need an absolute path to feed to `cc.find_library` below + _incdir_numpy_abs = run_command(py3, + ['-c', 'import os; os.chdir(".."); import numpy; print(numpy.get_include())'], + check: true + ).stdout().strip() +else + _incdir_numpy_abs = incdir_numpy +endif +inc_np = include_directories(incdir_numpy) +#numpy_nodepr_api = ['-DNPY_NO_DEPRECATED_API=NPY_1_9_API_VERSION'] +numpy_nodepr_api = [] +np_dep = declare_dependency(include_directories: inc_np, compile_args: numpy_nodepr_api) + +_cython_tree = [fs.copyfile('__init__.py')] +cython_args = ['-3', '--fast-fail', '--output-file', '@OUTPUT@', '--include-dir', '@BUILD_ROOT@', '@INPUT@'] +cython_shared_module = [] +cython_c_args = ['-DCYTHON_CCOMPLEX=0'] +cython_cpp_args = cython_c_args +cython_cplus_args = ['--cplus'] + cython_args + +cython_gen = generator(cython, + arguments : cython_args, + output : '@BASENAME@.c', + depends : [_cython_tree, cython_shared_module] +) + +cython_gen_cpp = generator(cython, + arguments : cython_cplus_args, + output : '@BASENAME@.cpp', + depends : [_cython_tree, cython_shared_module] +) + + +python_sources = [ + 'due.py', + 'exceptions.py', + '__init__.py', + 'units.py', + 'version.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysis' +) + +subdir('auxiliary') +subdir('guesser') +subdir('selections') +subdir('transformations') +subdir('visualization') +subdir('tests') +subdir('lib') +subdir('analysis') +subdir('converters') +subdir('coordinates') +subdir('core') +subdir('topology') diff --git a/package/MDAnalysis/selections/meson.build b/package/MDAnalysis/selections/meson.build new file mode 100644 index 00000000000..daee6230444 --- /dev/null +++ b/package/MDAnalysis/selections/meson.build @@ -0,0 +1,12 @@ +py3.install_sources([ + '__init__.py', + 'base.py', + 'charmm.py', + 'gromacs.py', + 'jmol.py', + 'pymol.py', + 'vmd.py', + ], + subdir: 'MDAnalysis/selections' +) + diff --git a/package/MDAnalysis/tests/meson.build b/package/MDAnalysis/tests/meson.build new file mode 100644 index 00000000000..92e085ffa61 --- /dev/null +++ b/package/MDAnalysis/tests/meson.build @@ -0,0 +1,6 @@ +py3.install_sources([ + '__init__.py', + 'datafiles.py', + ], + subdir: 'MDAnalysis/tests' +) diff --git a/package/MDAnalysis/topology/meson.build b/package/MDAnalysis/topology/meson.build new file mode 100644 index 00000000000..4c4df63d7ea --- /dev/null +++ b/package/MDAnalysis/topology/meson.build @@ -0,0 +1,34 @@ +py3.install_sources([ + 'tables.py', + 'CRDParser.py', + 'DLPolyParser.py', + 'DMSParser.py', + 'ExtendedPDBParser.py', + 'FHIAIMSParser.py', + 'GMSParser.py', + 'GROParser.py', + 'GSDParser.py', + 'HoomdXMLParser.py', + 'ITPParser.py', + 'MOL2Parser.py', + 'MinimalParser.py', + 'PSFParser.py', + 'ParmEdParser.py', + 'TXYZParser.py', + 'XYZParser.py', + 'core.py', + 'guessers.py', + 'TOPParser.py', + 'MMTFParser.py', + 'PDBParser.py', + 'PDBQTParser.py', + 'PQRParser.py', + '__init__.py', + 'LAMMPSParser.py', + 'TPRParser.py', + 'base.py', + ], + subdir: 'MDAnalysis/topology' +) + +subdir('tpr') diff --git a/package/MDAnalysis/topology/tpr/meson.build b/package/MDAnalysis/topology/tpr/meson.build new file mode 100644 index 00000000000..d47960d0671 --- /dev/null +++ b/package/MDAnalysis/topology/tpr/meson.build @@ -0,0 +1,8 @@ +py3.install_sources([ + '__init__.py', + 'obj.py', + 'setting.py', + 'utils.py', + ], + subdir: 'MDAnalysis/topology/tpr' +) diff --git a/package/MDAnalysis/transformations/meson.build b/package/MDAnalysis/transformations/meson.build new file mode 100644 index 00000000000..446d7b3af51 --- /dev/null +++ b/package/MDAnalysis/transformations/meson.build @@ -0,0 +1,14 @@ +py3.install_sources([ + '__init__.py', + 'base.py', + 'boxdimensions.py', + 'fit.py', + 'nojump.py', + 'positionaveraging.py', + 'rotate.py', + 'translate.py', + 'wrap.py', + ], + subdir: 'MDAnalysis/transformations' +) + diff --git a/package/MDAnalysis/visualization/meson.build b/package/MDAnalysis/visualization/meson.build new file mode 100644 index 00000000000..df074a9f0ec --- /dev/null +++ b/package/MDAnalysis/visualization/meson.build @@ -0,0 +1,7 @@ +py3.install_sources([ + '__init__.py', + 'streamlines_3D.py', + 'streamlines.py', + ], + subdir: 'MDAnalysis/visualization' +) diff --git a/package/meson.build b/package/meson.build new file mode 100644 index 00000000000..34e8480bd4e --- /dev/null +++ b/package/meson.build @@ -0,0 +1,28 @@ +project( + 'MDAnalysis', + 'c', 'cpp', 'cython', + version: '2.10.0-dev0', + license: 'LGPLv3+', + meson_version: '>= 1.9.0', + default_options: [ + 'buildtype=debugoptimized', + 'b_ndebug=if-release', + 'c_std=c17', + ], +) + +py3 = import('python').find_installation(pure: false) +py3_dep = py3.dependency() +cc = meson.get_compiler('c') +cpp = meson.get_compiler('cpp') +cy = meson.get_compiler('cython') +cython = find_program(cy.cmd_array()[0]) + +if host_machine.system() == 'darwin' and cc.get_id() == 'clang' + add_project_link_arguments('-stdlib=libc++,-mmacosx-version-min=10.9', + language : ['c']) +endif + +fs = import('fs') +subdir('MDAnalysis') +mdanalysis_tests = subproject('MDAnalysisTests') diff --git a/package/pyproject.toml b/package/pyproject.toml index 008bdf8ecd8..dec2ed60335 100644 --- a/package/pyproject.toml +++ b/package/pyproject.toml @@ -146,3 +146,12 @@ __pycache__ ) ''' required-version = '24' + +[tool.spin] +package = 'MDAnalysis' + +[tool.spin.commands] +"Build" = [ + "spin.cmds.meson.build", + ".spin/cmds.py:test" +] diff --git a/package/subprojects/MDAnalysisTests b/package/subprojects/MDAnalysisTests new file mode 120000 index 00000000000..2a3459d07cc --- /dev/null +++ b/package/subprojects/MDAnalysisTests @@ -0,0 +1 @@ +../../testsuite \ No newline at end of file diff --git a/pixi.lock b/pixi.lock new file mode 100644 index 00000000000..7c8eb3e7d57 --- /dev/null +++ b/pixi.lock @@ -0,0 +1,2928 @@ +version: 6 +environments: + default: + channels: + - url: https://conda.anaconda.org/conda-forge/ + packages: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/alsa-lib-1.2.14-hb9d3cd8_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/attrs-25.4.0-pyh71513ae_0.conda + - conda: https://conda.anaconda.org/conda-forge/linux-64/brotli-1.2.0-h41a2e66_0.conda + - conda: 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["linux-64", "osx-arm64"] +version = "2.11.0.dev0" + +[tasks] +build = "cd package && spin build -j 8" +test = "cd package && spin test -j 8" + +[dependencies] +numpy = ">=1.23.2" +griddataformats = ">=0.4.0" +mmtf-python = ">=1.0.0" +python = "3.13.*" +joblib = ">=0.12" +scipy = ">=1.5.0" +matplotlib = ">=1.5.1" +tqdm = ">=4.43.0" +threadpoolctl = ">=3.6.0,<4" +packaging = ">=25.0,<26" +filelock = ">=3.20.0,<4" +mda-xdrlib = ">=0.2.0,<0.3" +pytest = ">=8.4.2,<9" +pytest-xdist = ">=3.8.0,<4" +hypothesis = ">=6.145.1,<7" +spin = ">=0.15,<0.16" +meson-python = ">=0.18.0,<0.19" +ninja = ">=1.13.1,<2" +cython = ">=3.1.6,<4" +pip = ">=25.2,<26" diff --git a/testsuite/MDAnalysisTests/analysis/meson.build b/testsuite/MDAnalysisTests/analysis/meson.build new file mode 100644 index 00000000000..a2405c42761 --- /dev/null +++ b/testsuite/MDAnalysisTests/analysis/meson.build @@ -0,0 +1,40 @@ +py3.install_sources([ + '__init__.py', + 'test_distances.py', + 'test_dihedrals.py', + 'test_diffusionmap.py', + 'test_dielectric.py', + 'test_density.py', + 'test_data.py', + 'test_contacts.py', + 'test_bat.py', + 'test_backends.py', + 'test_atomicdistances.py', + 'test_align.py', + 'test_wbridge.py', + 'test_rms.py', + 'test_results.py', + 'test_pca.py', + 'test_nuclinfo.py', + 'test_nucleicacids.py', + 'test_leaflet.py', + 'test_hydrogenbondautocorrel.py', + 'test_hydrogenbondautocorrel_deprecated.py', + 'test_helix_analysis.py', + 'test_encore.py', + 'test_dssp.py', + 'test_waterdynamics.py', + 'test_psa.py', + 'test_hole2.py', + 'test_lineardensity.py', + 'test_hydrogenbonds_analysis.py', + 'test_gnm.py', + 'test_base.py', + 'test_persistencelength.py', + 'test_msd.py', + 'test_rdf_s.py', + 'test_rdf.py', + 'conftest.py', + ], + subdir: 'MDAnalysisTests/analysis' +) diff --git a/testsuite/MDAnalysisTests/auxiliary/meson.build b/testsuite/MDAnalysisTests/auxiliary/meson.build new file mode 100644 index 00000000000..84a02083de2 --- /dev/null +++ b/testsuite/MDAnalysisTests/auxiliary/meson.build @@ -0,0 +1,12 @@ +python_sources = [ +'__init__.py', +'test_xvg.py', +'test_edr.py', +'test_core.py', +'base.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/auxiliary' +) diff --git a/testsuite/MDAnalysisTests/converters/meson.build b/testsuite/MDAnalysisTests/converters/meson.build new file mode 100644 index 00000000000..c46e51d3c85 --- /dev/null +++ b/testsuite/MDAnalysisTests/converters/meson.build @@ -0,0 +1,15 @@ +python_sources = [ +'__init__.py', +'test_rdkit_parser.py', +'test_parmed_parser.py', +'test_openmm.py', +'test_openmm_parser.py', +'test_base.py', +'test_parmed.py', +'test_rdkit.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/converters' +) diff --git a/testsuite/MDAnalysisTests/coordinates/meson.build b/testsuite/MDAnalysisTests/coordinates/meson.build new file mode 100644 index 00000000000..f680ff9d1cb --- /dev/null +++ b/testsuite/MDAnalysisTests/coordinates/meson.build @@ -0,0 +1,46 @@ +python_sources = [ +'__init__.py', +'test_trj.py', +'test_tng.py', +'test_timestep_api.py', +'test_pqr.py', +'test_pdbqt.py', +'test_null.py', +'test_netcdf.py', +'test_namdbin.py', +'test_mol2.py', +'test_mmtf.py', +'test_memory.py', +'test_h5md.py', +'test_gsd.py', +'test_gro.py', +'test_gms.py', +'test_fhiaims.py', +'test_dms.py', +'test_dlpoly.py', +'test_crd.py', +'test_copying.py', +'test_chemfiles.py', +'test_chainreader.py', +'test_amber_inpcrd.py', +'reference.py', +'base.py', +'test_xyz.py', +'test_writer_registration.py', +'test_writer_api.py', +'test_windows.py', +'test_txyz.py', +'test_trz.py', +'test_xdr.py', +'test_pdb.py', +'test_trc.py', +'test_dcd.py', +'test_tpr.py', +'test_lammps.py', +'test_reader_api.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/coordinates' +) diff --git a/testsuite/MDAnalysisTests/core/meson.build b/testsuite/MDAnalysisTests/core/meson.build new file mode 100644 index 00000000000..7325fdfce36 --- /dev/null +++ b/testsuite/MDAnalysisTests/core/meson.build @@ -0,0 +1,33 @@ +python_sources = [ +'__init__.py', +'util.py', +'test_wrap.py', +'test_updating_atomgroup.py', +'test_unwrap.py', +'test_topology.py', +'test_topologyobjects.py', +'test_topologyattrs.py', +'test_segment.py', +'test_segmentgroup.py', +'test_residue.py', +'test_residuegroup.py', +'test_requires.py', +'test_index_dtype.py', +'test_group_traj_access.py', +'test_groups.py', +'test_fragments.py', +'test_copying.py', +'test_atom.py', +'test_atomgroup.py', +'test_accumulate.py', +'test_accessors.py', +'test_universe.py', +'test_atomselections.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/core' +) + + diff --git a/testsuite/MDAnalysisTests/data/Amber/meson.build b/testsuite/MDAnalysisTests/data/Amber/meson.build new file mode 100644 index 00000000000..474faf79cce --- /dev/null +++ b/testsuite/MDAnalysisTests/data/Amber/meson.build @@ -0,0 +1,41 @@ +python_sources = [ +'ace_mbondi3.parm7', +'ace_mbondi3.negative.parm7', +'ace_mbondi3.nc', +'ace_mbondi3.error3.parm7', +'ace_mbondi3.error2.parm7', +'ace_mbondi3.error1.parm7', +'anti.top', +'ala.ff19SB.OPC.parm7.bz2', +'ache.prmtop', +'ache.mdcrd.bz2', +'ache.mdcrd', +'ace_tip3p.parm7', +'ace_tip3p.nc', +'anti_md1.mdcrd.bz2', +'bala.prmtop', +'bala.ncdf', +'bala.trj', +'test.inpcrd', +'posfor.top', +'posfor.ncdf', +'parmed_fad.prmtop', +'parmed_ala2_solv.rst7', +'parmed_ala2_solv.parm7', +'cpptraj_traj.prmtop', +'cpptraj_traj.nc', +'chitosan.prmtop', +'capped-ala.prmtop', +'capped-ala.mdcrd.bz2', +'tz2.truncoct.parm7.bz2', +'tz2.truncoct.nc', +'ache_chainid.prmtop.bz2', +'ache_chainid.error5.prmtop.bz2', +'ace_mbondi3.error4.parm7', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/Amber' +) diff --git a/testsuite/MDAnalysisTests/data/analysis/meson.build b/testsuite/MDAnalysisTests/data/analysis/meson.build new file mode 100644 index 00000000000..dd66de457ef --- /dev/null +++ b/testsuite/MDAnalysisTests/data/analysis/meson.build @@ -0,0 +1,15 @@ +python_sources = [ +'1k5i_c36.psf.gz', +'1k5i_c36.pdb.gz', +'YiiP_lipids.xtc', +'YiiP_lipids.gro.gz', +'align_unbound.pdb.gz', +'align_bound.pdb.gz', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/analysis' +) +subdir('msd') diff --git a/testsuite/MDAnalysisTests/data/analysis/msd/meson.build b/testsuite/MDAnalysisTests/data/analysis/msd/meson.build new file mode 100644 index 00000000000..1d1000605fe --- /dev/null +++ b/testsuite/MDAnalysisTests/data/analysis/msd/meson.build @@ -0,0 +1,8 @@ +python_sources = [ + 'test_non_linear.dump.bz2' +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/analysis/msd' +) diff --git a/testsuite/MDAnalysisTests/data/capping/meson.build b/testsuite/MDAnalysisTests/data/capping/meson.build new file mode 100644 index 00000000000..877aa2fb1c2 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/capping/meson.build @@ -0,0 +1,13 @@ +python_sources = [ +'nma.pdb', +'maestro_aaqaa_capped.pdb', +'ace.pdb', +'aaqaa.gro', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/capping' +) + diff --git a/testsuite/MDAnalysisTests/data/contacts/meson.build b/testsuite/MDAnalysisTests/data/contacts/meson.build new file mode 100644 index 00000000000..e2356a143e1 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/contacts/meson.build @@ -0,0 +1,11 @@ +python_sources = [ +'villin_unfolded.gro.bz2', +'villin_folded.gro.bz2', +'2F4K_qlist5_remap.dat', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/contacts' +) diff --git a/testsuite/MDAnalysisTests/data/coordinates/meson.build b/testsuite/MDAnalysisTests/data/coordinates/meson.build new file mode 100644 index 00000000000..25869fabcc1 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/coordinates/meson.build @@ -0,0 +1,25 @@ +python_sources = [ +'test.xyz.bz2', +'test.xyz', +'test.xtc', +'test.txyz', +'test.trr', +'test_topology.pdb', +'test.tng', +'test_incomplete_vel.gro', +'test.h5md', +'test.gro.bz2', +'test.gro', +'test.dcd', +'test.arc', +'README.md', +'new_hexane.arc', +'__init__.py', +'create_h5md_data.py', +'create_data.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/coordinates' +) diff --git a/testsuite/MDAnalysisTests/data/dlpoly/meson.build b/testsuite/MDAnalysisTests/data/dlpoly/meson.build new file mode 100644 index 00000000000..0c65f69b2ab --- /dev/null +++ b/testsuite/MDAnalysisTests/data/dlpoly/meson.build @@ -0,0 +1,17 @@ +python_sources = [ +'HISTORY_order', +'HISTORY_minimal_cell', +'HISTORY_minimal', +'HISTORY_classic', +'HISTORY', +'CONFIG_order', +'CONFIG_minimal', +'CONFIG', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/dlpoly' +) + diff --git a/testsuite/MDAnalysisTests/data/dssp/meson.build b/testsuite/MDAnalysisTests/data/dssp/meson.build new file mode 100644 index 00000000000..6f48f8b18e0 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/dssp/meson.build @@ -0,0 +1,111 @@ +python_sources = [ +'1lpbA.pdb.gz', +'1lpbA.pdb.dssp', +'1i8nA.pdb.gz', +'1i8nA.pdb.dssp', +'1h4aX.pdb.gz', +'1h4aX.pdb.dssp', +'1eteA.pdb.gz', +'1eteA.pdb.dssp', +'1dx5I.pdb.gz', +'1dx5I.pdb.dssp', +'1bvyF.pdb.gz', +'1bvyF.pdb.dssp', +'1ahsA.pdb.gz', +'1ahsA.pdb.dssp', +'wrong_hydrogens.pdb.gz', +'README.md', +'4gcnA.pdb.gz', +'4gcnA.pdb.dssp', +'4dkcA.pdb.gz', +'4dkcA.pdb.dssp', +'3vjzA.pdb.gz', +'3vjzA.pdb.dssp', +'3t5gB.pdb.gz', +'3t5gB.pdb.dssp', +'3so6A.pdb.gz', +'3so6A.pdb.dssp', +'3q4oA.pdb.gz', +'3q4oA.pdb.dssp', +'3pivA.pdb.gz', +'3pivA.pdb.dssp', +'3on9A.pdb.gz', +'3on9A.pdb.dssp', +'3nzmA.pdb.gz', +'3nzmA.pdb.dssp', +'3ny7A.pdb.gz', +'3ny7A.pdb.dssp', +'3nngA.pdb.gz', +'3nngA.pdb.dssp', +'3nbkA.pdb.gz', +'3nbkA.pdb.dssp', +'3lqcA.pdb.gz', +'3lqcA.pdb.dssp', +'3l4rA.pdb.gz', +'3l4rA.pdb.dssp', +'3k7pA.pdb.gz', +'3k7pA.pdb.dssp', +'3ii2A.pdb.gz', +'3ii2A.pdb.dssp', +'3ieyB.pdb.gz', +'3ieyB.pdb.dssp', +'3hklA.pdb.gz', +'3hklA.pdb.dssp', +'3gwiA.pdb.gz', +'3gwiA.pdb.dssp', +'3gknA.pdb.gz', +'3gknA.pdb.dssp', +'3gfsA.pdb.gz', +'3gfsA.pdb.dssp', +'3fhkA.pdb.gz', +'3fhkA.pdb.dssp', +'3ejfA.pdb.gz', +'3ejfA.pdb.dssp', +'3e8mA.pdb.gz', +'3e8mA.pdb.dssp', +'3aqgA.pdb.gz', +'3aqgA.pdb.dssp', +'3a4rA.pdb.gz', +'3a4rA.pdb.dssp', +'2xr6A.pdb.gz', +'2xr6A.pdb.dssp', +'2xdgA.pdb.gz', +'2xdgA.pdb.dssp', +'2xcjA.pdb.gz', +'2xcjA.pdb.dssp', +'2va0A.pdb.gz', +'2va0A.pdb.dssp', +'2qdlA.pdb.gz', +'2qdlA.pdb.dssp', +'2j49A.pdb.gz', +'2j49A.pdb.dssp', +'2i39A.pdb.gz', +'2i39A.pdb.dssp', +'2gu3A.pdb.gz', +'2gu3A.pdb.dssp', +'2fvvA.pdb.gz', +'2fvvA.pdb.dssp', +'2cviA.pdb.gz', +'2cviA.pdb.dssp', +'2cayA.pdb.gz', +'2cayA.pdb.dssp', +'2a2lA.pdb.gz', +'2a2lA.pdb.dssp', +'1y1lA.pdb.gz', +'1y1lA.pdb.dssp', +'1v7mV.pdb.gz', +'1v7mV.pdb.dssp', +'1pdoA.pdb.gz', +'1pdoA.pdb.dssp', +'1or4A.pdb.gz', +'1or4A.pdb.dssp', +'1mr1D.pdb.gz', +'1mr1D.pdb.dssp', +'1mr1D_failing.pdb.gz', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/dssp' +) + diff --git a/testsuite/MDAnalysisTests/data/gms/meson.build b/testsuite/MDAnalysisTests/data/gms/meson.build new file mode 100644 index 00000000000..0136a50c4d1 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/gms/meson.build @@ -0,0 +1,15 @@ +python_sources = [ +'symopt.inp', +'symopt.gms', +'surf2wat.inp', +'surf2wat.gms', +'c1opt.inp', +'c1opt.gms.gz', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/gms' +) + diff --git a/testsuite/MDAnalysisTests/data/gromacs/gromos54a7_edited.ff/meson.build b/testsuite/MDAnalysisTests/data/gromacs/gromos54a7_edited.ff/meson.build new file mode 100644 index 00000000000..fc3d5bbdf07 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/gromacs/gromos54a7_edited.ff/meson.build @@ -0,0 +1,16 @@ +python_sources = [ +'test.itp', +'spc.itp', +'ions.itp', +'forcefield.itp', +'ffnonbonded.itp', +'ff_dum.itp', +'ffbonded.itp', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/gromos54a7_edited.ff' +) + diff --git a/testsuite/MDAnalysisTests/data/gromacs/meson.build b/testsuite/MDAnalysisTests/data/gromacs/meson.build new file mode 100644 index 00000000000..11199f2f276 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/gromacs/meson.build @@ -0,0 +1,10 @@ +python_sources = [ +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/gromacs' +) + +subdir('gromos54a7_edited.ff') diff --git a/testsuite/MDAnalysisTests/data/gromos11/meson.build b/testsuite/MDAnalysisTests/data/gromos11/meson.build new file mode 100644 index 00000000000..69b7a08f0af --- /dev/null +++ b/testsuite/MDAnalysisTests/data/gromos11/meson.build @@ -0,0 +1,23 @@ +python_sources = [ +'gromos11_truncOcta_vac.trc.gz', +'gromos11_triclinic_solv.trc.gz', +'gromos11_traj_vac.pdb.gz', +'gromos11_traj_vac_2.trc.gz', +'gromos11_traj_vac_1.trc.gz', +'gromos11_traj_solv.trc.gz', +'gromos11_traj_solv.pdb.gz', +'gromos11_genbox_origin.trc.gz', +'gromos11_genbox_euler.trc.gz', +'gromos11_empty.trc', +'gromos11_cluster_vac.trj.gz', +'__init__.py', +'gromos11_traj_vac_1_whitespace.trc.gz', +'gromos11_traj_vac_1_missing_pos.trc.gz', +'gromos11_traj_vac_1_extra_pos.trc.gz', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/gromos11' +) + diff --git a/testsuite/MDAnalysisTests/data/lammps/meson.build b/testsuite/MDAnalysisTests/data/lammps/meson.build new file mode 100644 index 00000000000..5bb1844fe2c --- /dev/null +++ b/testsuite/MDAnalysisTests/data/lammps/meson.build @@ -0,0 +1,37 @@ +python_sources = [ +'chain_initial.data', +'chain_dump_2.lammpstrj', +'chain_dump_1.lammpstrj', +'a_lot_of_bond_types.data', +'albite_triclinic.dump', +'albite_triclinic.data', +'cnt-hexagonal-class1.data2', +'cnt-hexagonal-class1.data', +'ifabp_apo_100mM.data.bz2', +'hydrogen-class1.data2', +'hydrogen-class1.data', +'deletedatoms.data', +'datatest.trz', +'datatest.data', +'pairij_coeffs.data.bz2', +'mini.data', +'image_vf.lammpstrj', +'image_vf.data', +'ifabp_apo_100mM.in', +'ifabp_apo_100mM.dcd', +'wat.lammpstrj_long.bz2', +'wat.lammpstrj.bz2', +'spce_no_coords.lammpstrj.bz2', +'spce_all_coords.lammpstrj.bz2', +'__init__.py', +'additional_columns.lammpstrj', +'additional_columns.data', +'nomass_elemx.lammpstrj', +'mass_q_elem.lammpstrj', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/lammps' +) + diff --git a/testsuite/MDAnalysisTests/data/merge/2zmm/meson.build b/testsuite/MDAnalysisTests/data/merge/2zmm/meson.build new file mode 100644 index 00000000000..661a41249a3 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/merge/2zmm/meson.build @@ -0,0 +1,12 @@ +python_sources = [ +'water.pdb', +'protein.pdb', +'ligand.pdb', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/merge/2zmm' +) + diff --git a/testsuite/MDAnalysisTests/data/merge/meson.build b/testsuite/MDAnalysisTests/data/merge/meson.build new file mode 100644 index 00000000000..283cc2dc9b3 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/merge/meson.build @@ -0,0 +1,9 @@ +python_sources = [ + '__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/merge' +) +subdir('2zmm') diff --git a/testsuite/MDAnalysisTests/data/meson.build b/testsuite/MDAnalysisTests/data/meson.build new file mode 100644 index 00000000000..a65c5ecf878 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/meson.build @@ -0,0 +1,176 @@ +python_sources = [ +'chainIDnewres.pdb.gz', +'gromacs_ala10.top', +'fullerene.pdb.gz', +'1osm.pdb.gz', +'argon_npt_compressed.gro.gz', +'6QYR.mmtf.gz', +'5KIH.mmtf.gz', +'test.edr', +'single_frame.edr', +'bad_num_col.xvg', +'test.xvg', +'test_lowf.xvg', +'test_highf.xvg', +'molecule.sdf', +'1grm_elNemo_mode7.pdb.bz2', +'6msm.pdb.bz2', +'2r9r-1b.xyz.bz2', +'C12x64.xml.bz2', +'bigbox.gro.bz2', +'model_then_cryst.pdb.gz', +'cryst_then_model.pdb.bz2', +'cryst_then_model.pdb.gz', +'cobrotoxin_protein_forces.xvg.bz2', +'model_then_cryst.pdb.bz2', +'surface.pdb.bz2', +'tyrosol.pdbqt.bz2', +'testENT.ent', +'atomtypes.itp', +'atomtypes_charge.itp', +'edited_itp.itp', +'itp_nomass.itp', +'gromacs_ala10.itp', +'tip5p.itp', +'spce.itp', +'no_endif_spc.itp', +'cobrotoxin.h5md', +'cu_malformed.h5md', +'cu.h5md', +'1ubq-less-optional.mmtf', +'173D.mmtf', +'3NJW-onlyrequired.mmtf', +'fhiaims.in', +'pdbqt_inputpdbqt.pdbqt', +'1A2C.pqr', +'adk_open.pqr', +'adk_closed.dms', +'adk_closed_no_segid.dms', +'adk_closed_domains.dms', +'adk_open.coor', +'adk_oplsaa.trr', +'cobrotoxin.trr', +'surface.trr', +'trr_test_only_10_frame_10_atoms.trr', +'19hc.pdb.gz', +'helanal_bending_matrix_AdK_DIMS_H8_frames10to79.dat', +'helanal_bending_matrix_AdK_DIMS_H8.dat', +'1a28.pdb.gz', +'test.fasta', +'2r9r-1b.xyz', +'five.xyz', +'mini.xyz', +'adk_open.crd', +'1hvr.pdb', +'1grm_single.pdb', +'A6PA6_alpha.pdb', +'5digitResid.pdb', +'5a7u.pdb', +'4E43.pdb', +'SINGLECONECT.pdb', +'RANDOM_WALK_TOPO.pdb', +'CONECT2TER.pdb', +'adk_closed.pdb', +'adk_open.pdb', +'adk_oplsaa.pdb', +'align.pdb', +'charges.pdb', +'cobrotoxin.pdb', +'elements.pdb', +'cryst_then_model.pdb', +'conect_parsing.pdb', +'conect_error.pdb', +'cobrotoxin_dry_neutral_0.pdb', +'incomplete.pdb', +'namd_cgenff.pdb', +'model_then_cryst.pdb', +'sameresid_diffresname.pdb', +'pdbqt_querypdb.pdb', +'nucl_res.pdb', +'nmr_neopetrosiamide.pdb', +'water_methane_acetic-acid_ammonia.pdb', +'varying_occ_tmp.pdb', +'unordered_res.pdb', +'xl_serial.pdb', +'adk_open_10res.pdb', +'adk_oplsaa.tpr', +'aux_edr.tpr', +'cobrotoxin.tpr', +'cobrotoxin_2024_4.tpr', +'trzfile.trz', +'__init__.py', +'adk_oplsaa_rama.npy', +'adk_oplsaa_LYS_janin.npy', +'adk_oplsaa_janin.npy', +'adk_oplsaa_GLY_rama.npy', +'adk_oplsaa_dihedral.npy', +'adk_oplsaa_dihedral_list.npy', +'adk_oplsaa_CA_rmsf.npy', +'mol2_comments_header_bat.npy', +'legacy_DCD_NAMD_coords.npy', +'legacy_DCD_c36_coords.npy', +'legacy_DCD_adk_coords.npy', +'2r9r-1b.psf', +'SiN_tric_namd.psf', +'adk.psf', +'adk_closed_NAMD.psf', +'adk_notop.psf', +'adk_notop_BAD.psf', +'namd_cgenff.psf', +'tip125_tric_C36.psf', +'parmed_ala3.psf', +'nosegid.psf', +'trz_psf.psf', +'watdyn.psf', +'1a2c_ins_code.psf', +'adk_oplsaa.gro', +'empty_atom.gro', +'dppc_vesicle_hg.gro', +'huge_box.gro', +'grovels.gro', +'missing_atomname.gro', +'martini_dppc_chol_bilayer.gro', +'make_whole.gro', +'sample_velocity_file.gro', +'sameresid_diffresname.gro', +'residwrap.gro', +'residwrap_0base.gro', +'plength.gro', +'two_water_gro_widebox.gro', +'two_water_gro_nonames.gro', +'two_water_gro_multiframe.gro', +'two_water_gro.gro', +'adk_oplsaa.xtc', +'aux_edr.xtc', +'cobrotoxin.xtc', +'xyz_random_walk.xtc', +'xtc_test_only_10_frame_10_atoms.xtc', +'SiN_tric_namd.dcd', +'adk_dims.dcd', +'adk_dims2.dcd', +'adk_gbis_tmd-fast1_NAMD.dcd', +'empty.dcd', +'tip125_tric_C36.dcd', +'watdyn.dcd', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data' +) + +subdir('analysis') +subdir('mol2') +subdir('contacts') +subdir('Amber') +subdir('gms') +subdir('lammps') +subdir('coordinates') +subdir('dlpoly') +subdir('gromos11') +subdir('dssp') +subdir('tprs') +subdir('capping') +subdir('merge') +subdir('gromacs') +subdir('windows') diff --git a/testsuite/MDAnalysisTests/data/mol2/meson.build b/testsuite/MDAnalysisTests/data/mol2/meson.build new file mode 100644 index 00000000000..a46262cfd48 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/mol2/meson.build @@ -0,0 +1,15 @@ +python_sources = [ +'zinc_856218.mol2', +'sodium_ion.mol2', +'Molecules.mol2', +'Molecule.mol2', +'Molecule_comments_header.mol2', +'Ligand.mol2', +'BrokenMolecule.mol2', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/mol2' +) diff --git a/testsuite/MDAnalysisTests/data/tprs/all_bonded/meson.build b/testsuite/MDAnalysisTests/data/tprs/all_bonded/meson.build new file mode 100644 index 00000000000..fccefca272d --- /dev/null +++ b/testsuite/MDAnalysisTests/data/tprs/all_bonded/meson.build @@ -0,0 +1,29 @@ +python_sources = [ +'dummy.top', +'dummy.mdp', +'dummy.gro', +'dummy_5.1.tpr', +'dummy_3.3.4.tpr', +'dummy_3.3.4.top', +'dummy_2023.tpr', +'dummy_2022-rc1.tpr', +'dummy_2021.tpr', +'dummy_2021_double.tpr', +'dummy_2020.tpr', +'dummy_2020_double.tpr', +'dummy_2020-beta2.tpr', +'dummy_2019-beta3.tpr', +'dummy_2018.tpr', +'dummy_2018.mdp', +'dummy_2016.tpr', +'__init__.py', +'dummy_2024.tpr', +'dummy_2024_4.tpr', +'dummy_2025_0.tpr', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/tprs/all_bonded' +) + diff --git a/testsuite/MDAnalysisTests/data/tprs/meson.build b/testsuite/MDAnalysisTests/data/tprs/meson.build new file mode 100644 index 00000000000..42020343632 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/tprs/meson.build @@ -0,0 +1,44 @@ +python_sources = [ +'2lyz_gmx_2019-beta3.tpr', +'2lyz_gmx_2018.tpr', +'2lyz_gmx_2016.tpr', +'2lyz_gmx_2021.tpr', +'2lyz_gmx_2020.tpr', +'2lyz_gmx_2020_double.tpr', +'2lyz_gmx_2020-beta2.tpr', +'2lyz_gmx_4.0.tpr', +'2lyz_gmx_4.0.7.tpr', +'2lyz_gmx_4.0.6.tpr', +'2lyz_gmx_4.0.5.tpr', +'2lyz_gmx_4.0.4.tpr', +'2lyz_gmx_4.0.3.tpr', +'2lyz_gmx_4.0.2.tpr', +'2lyz_gmx_2023.tpr', +'2lyz_gmx_2022-rc1.tpr', +'2lyz_gmx_2021_double.tpr', +'2lyz_gmx_5.1.tpr', +'2lyz_gmx_5.0.5.tpr', +'2lyz_gmx_5.0.4.tpr', +'2lyz_gmx_5.0.2.tpr', +'2lyz_gmx_4.5.tpr', +'2lyz_gmx_4.5.5.tpr', +'2lyz_gmx_4.5.4.tpr', +'2lyz_gmx_4.5.3.tpr', +'2lyz_gmx_4.5.2.tpr', +'2lyz_gmx_4.5.1.tpr', +'ab42_gmx_4.6.1.tpr', +'ab42_gmx_4.6.tpr', +'drew_gmx_4.5.5.double.tpr', +'2lyz_gmx_2024.tpr', +'2lyz_gmx_2024_4.tpr', +'ala_nnpot_gmx_2025_0.tpr', +'2lyz_gmx_2025_0.tpr', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/tprs' +) + +subdir('all_bonded') +subdir('virtual_sites') diff --git a/testsuite/MDAnalysisTests/data/tprs/virtual_sites/meson.build b/testsuite/MDAnalysisTests/data/tprs/virtual_sites/meson.build new file mode 100644 index 00000000000..07988867860 --- /dev/null +++ b/testsuite/MDAnalysisTests/data/tprs/virtual_sites/meson.build @@ -0,0 +1,27 @@ +python_sources = [ +'extra-interactions-4.0.7.tpr', +'extra-interactions-2023.tpr', +'extra-interactions-2022-rc1.tpr', +'extra-interactions-2021.tpr', +'extra-interactions-2020.tpr', +'extra-interactions-2018.tpr', +'extra-interactions-2016.3.tpr', +'dummy.top', +'dummy.gro', +'dummy_4.0.7.top', +'dummy_4.0.7.mdp', +'dummy_2021.top', +'dummy_2021.gro', +'dummy_2020.mdp', +'dummy_2018.mdp', +'__init__.py', +'extra-interactions-2024.tpr', +'extra-interactions-2024_4.tpr', +'extra-interactions-2025_0.tpr', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/tprs/virtual_sites' +) + diff --git a/testsuite/MDAnalysisTests/data/windows/meson.build b/testsuite/MDAnalysisTests/data/windows/meson.build new file mode 100644 index 00000000000..c8196e556bd --- /dev/null +++ b/testsuite/MDAnalysisTests/data/windows/meson.build @@ -0,0 +1,15 @@ +python_sources = [ +'WIN_HISTORY', +'WIN_ache.mdcrd', +'README.md', +'WIN_wat.lammpstrj', +'WIN_test.arc', +'WIN_nmr_neopetrosiamide.pdb', +'__init__.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/data/windows' +) + diff --git a/testsuite/MDAnalysisTests/formats/meson.build b/testsuite/MDAnalysisTests/formats/meson.build new file mode 100644 index 00000000000..3cb5084554b --- /dev/null +++ b/testsuite/MDAnalysisTests/formats/meson.build @@ -0,0 +1,10 @@ +python_sources = [ +'__init__.py', +'test_libmdaxdr.py', +'test_libdcd.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/formats' +) diff --git a/testsuite/MDAnalysisTests/guesser/meson.build b/testsuite/MDAnalysisTests/guesser/meson.build new file mode 100644 index 00000000000..7bfc58ff33f --- /dev/null +++ b/testsuite/MDAnalysisTests/guesser/meson.build @@ -0,0 +1,9 @@ +python_sources = [ +'test_default_guesser.py', +'test_base.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/guesser' +) diff --git a/testsuite/MDAnalysisTests/import/meson.build b/testsuite/MDAnalysisTests/import/meson.build new file mode 100644 index 00000000000..0bf1d5fddf2 --- /dev/null +++ b/testsuite/MDAnalysisTests/import/meson.build @@ -0,0 +1,12 @@ +python_sources = [ +'__init__.py', +'test_import.py', +'fork_called.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/import' +) + + diff --git a/testsuite/MDAnalysisTests/lib/meson.build b/testsuite/MDAnalysisTests/lib/meson.build new file mode 100644 index 00000000000..1185a36e5a4 --- /dev/null +++ b/testsuite/MDAnalysisTests/lib/meson.build @@ -0,0 +1,19 @@ +python_sources = [ +'__init__.py', +'test_qcprot.py', +'test_pkdtree.py', +'test_nsgrid.py', +'test_neighborsearch.py', +'test_log.py', +'test_cutil.py', +'test_augment.py', +'test_distances.py', +'test_util.py', +'test_mdamath.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/lib' +) + diff --git a/testsuite/MDAnalysisTests/meson.build b/testsuite/MDAnalysisTests/meson.build new file mode 100644 index 00000000000..09eac115d54 --- /dev/null +++ b/testsuite/MDAnalysisTests/meson.build @@ -0,0 +1,28 @@ +python_sources = [ +'test_api.py', +'dummy.py', +'__init__.py', +'util.py', +'datafiles.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests' +) + +subdir('analysis') +subdir('data') +subdir('coordinates') +subdir('visualization') +subdir('core') +subdir('formats') +subdir('guesser') +subdir('lib') +subdir('transformations') +subdir('utils') +subdir('import') +subdir('topology') +subdir('converters') +subdir('auxiliary') +subdir('parallelism') diff --git a/testsuite/MDAnalysisTests/parallelism/meson.build b/testsuite/MDAnalysisTests/parallelism/meson.build new file mode 100644 index 00000000000..99eaa1ac6fb --- /dev/null +++ b/testsuite/MDAnalysisTests/parallelism/meson.build @@ -0,0 +1,10 @@ +python_sources = [ +'__init__.py', +'test_pickle_transformation.py', +'test_multiprocessing.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/parallelism' +) diff --git a/testsuite/MDAnalysisTests/topology/meson.build b/testsuite/MDAnalysisTests/topology/meson.build new file mode 100644 index 00000000000..d6a9a2e711f --- /dev/null +++ b/testsuite/MDAnalysisTests/topology/meson.build @@ -0,0 +1,39 @@ +python_sources = [ +'README', +'__init__.py', +'test_xyz.py', +'test_xpdb.py', +'test_txyz.py', +'test_top.py', +'test_topology_str_types.py', +'test_topology_base.py', +'test_tables.py', +'test_psf.py', +'test_pqr.py', +'test_pdbqt.py', +'test_mol2.py', +'test_mmtf.py', +'test_minimal.py', +'test_itp.py', +'test_hoomdxml.py', +'test_guessers.py', +'test_gsd.py', +'test_gro.py', +'test_gms.py', +'test_fhiaims.py', +'test_dms.py', +'test_dlpoly.py', +'test_crd.py', +'test_altloc.py', +'base.py', +'test_pdb.py', +'test_lammpsdata.py', +'test_tprparser.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/topology' +) + + diff --git a/testsuite/MDAnalysisTests/transformations/meson.build b/testsuite/MDAnalysisTests/transformations/meson.build new file mode 100644 index 00000000000..0bf0c32d7a4 --- /dev/null +++ b/testsuite/MDAnalysisTests/transformations/meson.build @@ -0,0 +1,18 @@ +python_sources = [ +'__init__.py', +'test_wrap.py', +'test_translate.py', +'test_rotate.py', +'test_nojump.py', +'test_fit.py', +'test_boxdimensions.py', +'test_base.py', +'test_positionaveraging.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/transformations' +) + + diff --git a/testsuite/MDAnalysisTests/utils/meson.build b/testsuite/MDAnalysisTests/utils/meson.build new file mode 100644 index 00000000000..b2d0e5b6ed4 --- /dev/null +++ b/testsuite/MDAnalysisTests/utils/meson.build @@ -0,0 +1,25 @@ +python_sources = [ +'__init__.py', +'test_modelling.py', +'test_meta.py', +'test_log.py', +'test_imports.py', +'test_failure.py', +'test_datafiles.py', +'test_authors.py', +'test_units.py', +'test_transformations.py', +'test_streamio.py', +'test_selections.py', +'test_qcprot.py', +'test_pickleio.py', +'test_persistence.py', +'test_duecredit.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/utils' +) + + diff --git a/testsuite/MDAnalysisTests/visualization/meson.build b/testsuite/MDAnalysisTests/visualization/meson.build new file mode 100644 index 00000000000..44ebcd91e15 --- /dev/null +++ b/testsuite/MDAnalysisTests/visualization/meson.build @@ -0,0 +1,11 @@ +python_sources = [ +'__init__.py', +'test_streamlines.py', +] + +py3.install_sources( + python_sources, + subdir: 'MDAnalysisTests/visualization' +) + + diff --git a/testsuite/meson.build b/testsuite/meson.build new file mode 100644 index 00000000000..f04c1c486cc --- /dev/null +++ b/testsuite/meson.build @@ -0,0 +1,16 @@ +project( + 'MDAnalysisTests', + 'c', 'cpp', 'cython', + version: '2.10.0-dev0', + license: 'LGPLv3+', + meson_version: '>= 1.9.0', + default_options: [ + 'buildtype=debugoptimized', + 'b_ndebug=if-release', + 'c_std=c17', + ], +) + +py3 = import('python').find_installation(pure: false) +py3_dep = py3.dependency() +subdir('MDAnalysisTests')