Code

Final scratch dir attempt#74

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mcocdawc merged 52 commits intomaintroyvvgroup/quemb:mainfrom final_scratch_dir_attempttroyvvgroup/quemb:final_scratch_dir_attemptCopy head branch name to clipboardJan 8, 2025

+795-834

Commits

Commits on Dec 19, 2024

• put if __main__ guard to test

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• use h5py contextmanager nearly everywhere

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• changed mbe.StoreBE into attrs defined class

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• ignore broken link to numpy.float64 in documentation

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• fixed a bug from wrong close statement

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• Merge branch 'h5py_use_contextmanager' into final_scratch_dir_attempt

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• testsuite don't wait for analysis

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• added types for molbe BE object

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• fixed wrong close statements

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• fixed scratch-dir for molbe-be

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• added typing for molbe.BE.optimize

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• renamed _opt.py to opt.py

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• pass on solver_kwargs to be_func

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• added types to be_func

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• added delete multiple_files function

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• use the new scratch dir in be_func

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• added types to molbe.BE.optimize + call self.scratch_dir.cleanup

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• moved schmidt_decomposition to prevent circular import

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• added type hints to be_func_parallel

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• Merge branch 'main' of github.com:troyvvgroup/quemb into final_scratch_dir_attempt

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Commits on Dec 20, 2024

• fixed typo

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  e24a5e3

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• fixed several small errors in the code

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• fixed be_func_parallel calls

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• simplified be_func_parallel

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• added types to run_solver

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• use frag_scratch in be_func_parallel

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• Merge branch 'main' of github.com:troyvvgroup/quemb into final_scratch_dir_attempt

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• use frag_scratch in run_solver

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  6904c62

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• added typehints to kbe BE class

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• simplified a few boolean expressions

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• the tests should be working now

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• ensure scratch cleanup for kbe

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• removed call to self.compute_energy_full (related to #35)

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• write nicer Pool statements

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• fixed naming error

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• use more explicit way of freeing memory

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• refactored expression

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• use Tuple[int, ...] for numpy shapes :-(

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• refactored WorkDir to use atexit.register for cleanup

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• added better docstring for config

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• require static analysis to be ok for running test suite

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• renamed DMRG specific solver kwargs to its proper name

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• better naming for DMRG stuff

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• added types to block2 DMRG function

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• refactor some DMRG arguments

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Commits on Dec 21, 2024

• change behaviour of scratch contextmanager

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• fixed the deadlock in the test requirements

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Commits on Dec 23, 2024

• added new scratch dir also to ube

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Commits on Jan 7, 2025

• avoid list[list[float]]; use consistently array instead

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Commits on Jan 8, 2025

• fixed a few types

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• fixed more types. Thanks Leah :D

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• removed TODO comment

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