from __future__ import absolute_import, division, print_function from libtbx import test_utils import libtbx.load_env tst_list = [ "$D/regression/tst_sf_low_res_accuracy.py", "$D/regression/tst_miller_double_step_filtration.py", "$D/regression/tst_map_is_periodic.py", "$D/miller/tst_reindexing.py", "$D/miller/tst_map_to_asu_isym.py", "$D/regression/tst_miller_data_manipulation.py", "$D/omz/tst_bfgs.py", ["$D/omz/tst_dev.py", "P31"], "$D/geometry/tests/tst_geometry.py", "$D/covariance/tests/tst_covariance.py", "$D/symmetry_search/tests/tst_goodness_of_symmetry.py", ["$D/symmetry_search/tests/tst_from_map.py", "P312"], "$D/regression/tst_adp_aniso_restraints.py", "$D/math/boost_python/tst_math.py", "$D/xray/boost_python/tst_targets_fd.py", "$D/xray/boost_python/tst_xray.py", ["$D/regression/tst_xray.py", "I41/acd"], "$D/xray/targets/tst_r1.py", "$D/xray/targets/tst_shelxl_wght_ls.py", "$D/xray/boost_python/tst_f_model.py", "$D/array_family/boost_python/tst_flex.py", "$D/uctbx/boost_python/tst_uctbx.py", "$D/uctbx/boost_python/tst_crystal_orientation.py", "$D/sgtbx/boost_python/tst_sgtbx.py", "$D/sgtbx/boost_python/tst_N_fold_rot.py", "$D/crystal/tst_ext.py", "$D/crystal/tst_distance_based_connectivity.py", "$D/crystal/tst_super_cell.py", "$D/adptbx/boost_python/tst_adptbx.py", #["$D/adptbx/boost_python/tst_hirshfeld.py", "--fix-random-seeds"], "$D/miller/boost_python/tst_miller.py", "$D/eltbx/tests/tst_chemical_elements.py", "$D/eltbx/tests/tst_xray_scattering.py", "$D/eltbx/tests/tst_henke.py", "$D/eltbx/tests/tst_icsd_radii.py", "$D/eltbx/tests/tst_covalent_radii.py", "$D/eltbx/tests/tst_neutron.py", "$D/eltbx/tests/tst_sasaki.py", "$D/eltbx/tests/tst_tiny_pse.py", "$D/eltbx/tests/tst_wavelengths.py", "$D/eltbx/tests/tst_formula.py", "$D/eltbx/tests/tst_attenuation_coefficient.py", "$D/maptbx/boost_python/tst_maptbx.py", "$D/maptbx/tst_bcr.py", "$D/dmtbx/boost_python/tst_dmtbx.py", "$D/translation_search/boost_python/tst_translation_search.py", "$D/geometry_restraints/tst_ext.py", "$D/geometry_restraints/tst_proxy_registry.py", "$D/geometry_restraints/tst_nonbonded_overlaps.py", "$D/geometry_restraints/tst_process_nonbonded_proxies.py", "$D/geometry_restraints/tst_angle_derivs.py", "$D/geometry_restraints/tst_motif.py", "$D/adp_restraints/tst_ext.py", "$D/regression/tst_math_module.py", ["$D/regression/tst_krivy_gruber.py", "--Quick"], "$D/regression/tst_sgtbx.py", "$D/regression/tst_itvb_2001_table_a1427_hall_symbols.py", "$D/regression/tst_space_group_type_tidy_cb_op_t.py", ["$D/regression/tst_sgtbx_denominators.py", "P31"], "$D/regression/tst_sgtbx_subgroups.py", "$D/regression/tst_sgtbx_lattice_symmetry.py", ["$D/regression/tst_adp_constraints.py", "P3"], "$D/regression/tst_adp_constraints_cartesian.py", "$D/regression/tst_sgtbx_site_constraints.py", "$D/regression/tst_reflection_statistics.py", "$D/regression/tst_sgtbx_harker.py", "$D/regression/tst_sgtbx_special_op_simplifier.py", "$D/regression/tst_twin_target.py", "$D/sgtbx/symbol_confidence.py", "$D/sgtbx/bravais_types.py", "$D/regression/tst_miller_lookup_utils.py", ["$D/regression/tst_crystal.py", "I41/acd"], ["$D/regression/tst_direct_space_asu.py", "I41/acd"], "$D/regression/tst_pair_asu_table.py", "$D/regression/tst_crystal_asu_clusters.py", "$D/regression/tst_coordination_sequences.py", ["$D/regression/tst_crystal_close_packing.py", "R-3mr"], ["$D/regression/tst_fourier_transform_real_part_at_x.py", "P31"], ["$D/regression/tst_miller.py", "P31"], "$D/regression/tst_mem.py", "$D/regression/tst_mem_2.py", ["$D/regression/tst_reciprocal_space_asu.py", "P312"], ["$D/regression/tst_triplet_generator.py", "P41"], ["$D/regression/tst_emma.py", "P31"], ["$D/regression/tst_expand_to_p1.py", "P31"], ["$D/regression/tst_change_basis.py", "P31"], ["$D/regression/tst_wilson_plot.py", "P31"], #"$D/regression/tst_xray_target_functors.py", ["$D/regression/tst_xray_derivatives.py", "P31"], ["$D/regression/tst_xray_fast_gradients.py", "P31"], ["$D/regression/tst_xray_minimization.py", "--F", "P31"], ["$D/regression/tst_xray_minimization.py", "--F_sq", "P31"], ["$D/regression/tst_maptbx_structure_factors.py", "P31"], ["$D/regression/tst_map_weights_for_symmetry_summation.py", "Pmmm"], "$D/maptbx/tst_real_space_refinement_simple.py", "$D/maptbx/tst_interpolation.py", "$D/maptbx/tst_interpolation_2.py", "$D/regression/tst_loc_res.py", "$D/maptbx/tst_target_and_gradients.py", ["$D/regression/tst_miller_merge_equivalents.py", "P31"], ["$D/regression/tst_grouped_data.py", "P31"], ["$D/regression/tst_miller_fft_map.py", "P31"], ["$D/regression/tst_sampled_model_density.py", "P31"], ["$D/regression/tst_fast_nv1995.py", "F222"], "$D/regression/tst_geometry_restraints.py", "$D/regression/tst_geometry_restraints_lbfgs.py", "$D/regression/tst_geometry_restraints_2.py", "$D/regression/tst_grm_pickling.py", "$D/regression/tst_french_wilson.py", ["$D/development/make_cns_input.py", "P31"], ["$D/development/tst_cns_epsilon.py", "P31"], ["$D/development/tst_cns_hl.py", "P31"], #["$D/development/run_shelx.py", "P31"], ["$D/development/run_shelx76.py", "P31"], "$D/regression/tst_pointgroup_tools.py", "$D/sgtbx/sub_lattice_tools.py", "$D/sgtbx/rational_matrices_point_groups.py", "$D/sgtbx/cosets.py", "$D/sgtbx/reticular_pg_tools.py", "$D/sgtbx/reticular_twin_laws.py", "$D/regression/tst_find_best_cell.py", "$D/regression/tst_amplitude_normalisation.py", "$D/regression/tst_statistics_graphs.py", "$D/regression/tst_web_change_basis.py", "$D/sgtbx/direct_space_asu/proto/tst_asu.py", "$D/regression/tst_sgtbx_tidy_pickling.py", "$D/masks/tests/tst_flood_fill.py", "$D/regression/tst_r_free_utils.py", "$D/xray/observations/tst_observations.py", "$D/maptbx/tst_ccp.py", "$D/maptbx/tst_mask.py", "$D/maptbx/tst_map_peak_3d_as_2d.py", "$D/maptbx/tst_asymmetric_map.py", "$D/maptbx/tst_peak_volume_estimate.py", "$D/maptbx/tst_resolution_from_map_and_model.py", "$D/maptbx/tst_atom_curves.py", "$D/maptbx/tst_atom_radius_as_central_peak_width.py", "$D/maptbx/tst_get_percentile_cutoffs.py", "$D/regression/tst_maptbx_box.py", "$D/regression/tst_create_models_or_maps.py", "$D/regression/tst_sphericity.py", "$D/regression/tst_miller_statistics.py", "$D/merging/brehm_diederichs.py", # "$D/multipolar/regression/tst_multipolar.py", "$D/regression/tst_connectivity.py", "$D/regression/tst_connectivity_allsym.py", "$D/regression/tst_diffuse.py", "$D/regression/tst_grm_modifications.py", "$D/regression/tst_prepare_map_for_docking.py", "$D/regression/tst_wavelength_units.py", ] try: import torch # test import except ImportError: pass else: tst_list.extend([ "$D/dispersion/tests/tst_kramers_kronig_helper.py", "$D/dispersion/tests/tst_kramers_kronig_optimize.py", "$D/dispersion/tests/tst_kramers_kronig.py", ]) tst_list_expected_unstable = [ "$D/regression/tst_fcalc_fft_stability.py", ] def run(): build_dir = libtbx.env.under_build("cctbx") dist_dir = libtbx.env.dist_path("cctbx") test_utils.run_tests(build_dir, dist_dir, tst_list) if (__name__ == "__main__"): run()