Tags: uw-ipd/tmol
Tags
Remove old score graph system and update tests (#238) * working but flawed rework of modules tests * move getting torsions into TorsionalEnergyNetwork * rearrange score_support.py * modify test_dof_space.py for removing score graph * add ScoreSystem.intra_subscores for distinguishing poses and scoreterms * un-comment-out test_score_graph (mistakenly commented out) * remove some unused imports * empty out score_module_support.py * fix name of get_full_score_system_for parameter * remove score imports from modules.py * remove old graph from test_score_weights.py * deletion of pieces of score graph and interatomic distance * delete score_graph.py * remove some score_graph imports from tests * delete more remnants of score_graph * restore delted dof minimization test * delete some tests * delete some score_graph imports in __init__.pys * rename a member of cartesianenergynetwork * move a single test from a deleted test file that we still want * bad test_scoreterm_benchmarks.py * first attempt at corrected score system intra total and benchmark test * remove import * modify test_total_gradcheck.py * modify test_totalscore_benchmarks.py * restore bonded path length (why was it deleted?) * fix brackets in bonded_path_length * fix some bonded atom imports * remove score graph from ljlk test baseline * update lk_ball/test_baseline.py * update test_chemical_database.py imports * update omega/test_baseline.py * update rama/test_baseline.py * fix import in test_dof_modules.py * test_modules.py reflect intra_total namechange * add todo notes for Tuesday * change return value of score method intra forward * fix ScoreSystem.intra_total * update modules tests * add helpers for term keywords * modify more tests * rename lk_ball terms * update baseline tests * update more tests * fix lk_ball keys * remove viewer * delete intra_score_only * delete intra_subscores * delete old score_components.py * delete old score_weights.py * delete old factory_mixin.py * delete old score_graph.py for each score method * rename tests that used the word graph * rename one more test parameter * delete empty score_module_support.py * use full word and move keyword to score_support for constraints * update weights_keyword_to_score_method * rename references to graph in tests * refactor TorsionalEnergyNetwork and attempt to add mask * rename dunbrack_one_two_three * mask improvement and mask test * remove unused import from test_dof_modules.py * use specific default score weights * Revert "remove unused import from test_dof_modules.py" This reverts commit 8fd1562. * masking for cartesian energy network * change lr of LBFGS_Armijo back to 0.1 in test_modules.py * update cartbonded/test_bench.py * micro linting fixes * corrections to micro linting * remove unused variable * add directive to ignore actually-used import * shift noqa statement * fix torch device in cartbonded/test_bench and ScoreSystem.intra_total * use default torch device for minimization * use designated device in test_scoreterm_benchmarks.py