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Fixes for DMRG UnitTests - Draft#68

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ShaunWeatherly wants to merge 91 commits intomaintroyvvgroup/quemb:mainfrom modified_dmrg_teststroyvvgroup/quemb:modified_dmrg_testsCopy head branch name to clipboard

+1,898-89

Commits

Commits on Dec 13, 2024

• Added default dmrg settings.py to external, modified workflow,

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• ruff fixes in dmrgscf_settings

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• ruff fixes again.

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Commits on Jan 14, 2025

• Merging and bringing up to date.

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• Merge from Main (#87)

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

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• Fixes for scratch management in solver and helper modules.

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• Added DMRG_ArgsUser to TestBE_DMRG

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• Fixed incorrect definition of ebe_tot as rets[0], which is only the

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• Make helper.delete_multiple_files recursive.

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• Make use_cumulant=True by default in solver_block2.

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• Modify molecular_DMRG_test

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• Merge branch 'main' into modified_dmrg_tests

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• Redundant fixes for lo module.

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• Sort imports in solver

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• Remove extra blank lines.

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Commits on Jan 15, 2025

• Explicit versioning for block2 in yaml

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• Add block2 to test_requirements

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• Reset frag_type in molbe_dmrg... example script.

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• Testing max_mem

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• Test LD_PRELOAD

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• try only one of the block2

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Commits on Jan 16, 2025

• cleaned up test environment

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• don't wait for analysis

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Commits on Jan 17, 2025

• Test conda

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• Test nomkl via pip

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• Test nomkl via pip

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• tests nomkl

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• Tests nomkl

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• Tests nomkl

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• Tests nomkl

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• Test block2 versioning.

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• Test block2 versioning.

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• Update cache keys.

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• Update cache keys.

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• Update cache keys

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• Update cache keys

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• Remove block2 versioning

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• Test explicit cache save/restore.

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• Fully explicit save/restore for cache

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• Block2 no-binary

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• Test no-binary

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• Typo

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• Explicit block2 versioning

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• Move to test_requirements

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• Edit block2 versioning.

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• Force latest mkl

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• test latest mkl

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• Separate caching for block2

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• Test caching

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• Test caching

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• Fine tune caching

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• Further fine-tune caching

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• Back to block2 versioning

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• Test mkl

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• Add test_opt_requirements.txt

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• Modify requirements

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• Test hashing

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• Test no mkl

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• More tests

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• Tests

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• Tests

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• Test preloading.

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• Testing

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• Test preloading

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• Test preloading

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• Test preloading

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• Undo preload

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• Test manual binary addition

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• Testing

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• Revert

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• Test forced library

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• Revert

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• Revert

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• Graph theoretic fragmentation via graphgen. (#86)

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• Merge branch 'modified_dmrg_tests' into main

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• Testing

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Commits on Jan 19, 2025

• Testing conda

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• Testing conda

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• Testing conda

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• Testing conda

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• Testing conda

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• Testing setup

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• Testing directories

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• Test directories

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• Testing directories

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• Test setup

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