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Install optional boltztrap, vampire and openbabel in CI #3985

Merged
merged 94 commits into from
Sep 6, 2024
Merged

Install optional boltztrap, vampire and openbabel in CI #3985

merged 94 commits into from
Sep 6, 2024

Commits on Aug 9, 2024

  1. remove unused read_cube import

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  2. tweak test.yml comments

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  3. try to install BoltzTraP

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  4. fix decompress command

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  5. make installation script modular

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  6. try to modify PATH, test split 4

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  7. fix boltztrap unit test

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  8. use rtol

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  9. properly skip unit test

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  10. fix fig.xticks to ax migration in materialsproject#3237

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  11. ax.gca -> plg.gca()

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  12. properly use ScalarFormatter

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  13. NEED CONFIRM: fix number of lines

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  14. NEED CONFIRM: fix unit test values

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  15. try to install open babel

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  16. Merge branch 'master' into install-more-opt-ci-deps

    @shyuep
    shyuep authored Aug 9, 2024
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  17. Merge branch 'master' into install-more-opt-ci-deps

    @shyuep
    shyuep authored Aug 9, 2024
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  18. NEED CONFIRM: include fdint

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  19. Revert "NEED CONFIRM: include fdint" 

    This reverts commit 6b19836.
    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  20. skip tests if no fdint

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  21. try to install Vampire

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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  22. make vampire executable

    @DanielYang59
    DanielYang59 committed Aug 9, 2024
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Commits on Aug 13, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 committed Aug 13, 2024
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  2. relocate attribute to class docstring

    @DanielYang59
    DanielYang59 committed Aug 13, 2024
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Commits on Aug 14, 2024

  1. try to use absolute path in PATH

    @DanielYang59
    DanielYang59 committed Aug 14, 2024
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  2. use VAMPEXE

    @DanielYang59
    DanielYang59 committed Aug 14, 2024
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  3. mark vampire test for fix and skip for now

    @DanielYang59
    DanielYang59 committed Aug 14, 2024
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  4. restore conda openbabel install

    @DanielYang59
    DanielYang59 committed Aug 14, 2024
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  5. use openbabel-wheel instead

    @DanielYang59
    DanielYang59 committed Aug 14, 2024
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  6. make download and decompress less verbose

    @DanielYang59
    DanielYang59 committed Aug 14, 2024
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Commits on Aug 15, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 authored Aug 15, 2024
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  2. make module level var all capital

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  3. re-enable matgl tests

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  4. add TODO tag for skipped unit test

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  5. bump matgl version

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  6. bump matgl in optional

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  7. pin torch version in CI

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  8. add reference url

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  9. clarify comment

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  10. remove unused guarded matgl import

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  11. relocate import

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  12. update requirements.txt

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  13. bump openbabel version

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  14. bump openbabel-wheel to latest release 19

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  15. remove matplotlib != 3.9.1 pin as it has been yanked

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  16. remove linux only pin for openbabel-wheel

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  17. add more comment about bolztrap2

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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  18. skip openbabel for windows for now

    @DanielYang59
    DanielYang59 committed Aug 15, 2024
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Commits on Aug 16, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 authored Aug 16, 2024
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  2. add TODO tag

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  3. make module var all cap

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  4. rename non test function to avoid test_xxx pattern

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  5. install tblite thru conda-forge

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  6. sort conda forge pack order alphabetically

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  7. fix io.qchem test dir path

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  8. add separate dir var for new qchem files

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  9. TO FIX: enable qchem test

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  10. I tried but failed, need someone smarter than me to fix this

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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  11. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 authored Aug 16, 2024
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  12. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 committed Aug 16, 2024
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Commits on Aug 20, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 authored Aug 20, 2024
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  2. remove non-win pin for openbabel-wheel

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  3. skip failing openbabel tests for Windows

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  4. skip left out tests for openbabel on win

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  5. uncomment hiphive

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  6. use numpy recommended 2.0.0rc1

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  7. bumpy build sys numpy to 2.1.0

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  8. fall back to numpy 2.0.1 as 2.1.0 don't support python39

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  9. mark test_zsl as to be fixed in this PR

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  10. use float array as per fast_norm require

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  11. reverse numba version bump

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  12. drop upgrade arg for pip install torch

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  13. instead of hinting, just handle

    @DanielYang59
    DanielYang59 committed Aug 20, 2024
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  14. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 authored Aug 20, 2024
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Commits on Aug 21, 2024

  1. re-raise from previous error

    @DanielYang59
    DanielYang59 committed Aug 21, 2024
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Commits on Aug 22, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 committed Aug 22, 2024
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  2. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 authored Aug 22, 2024
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Commits on Aug 23, 2024

  1. make ubuntu dep install inline

    @DanielYang59
    DanielYang59 committed Aug 23, 2024
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Commits on Aug 24, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 committed Aug 24, 2024
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Commits on Aug 26, 2024

  1. fix test skip and make module var all cap

    @DanielYang59
    DanielYang59 committed Aug 26, 2024
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  2. add TODO tags

    @DanielYang59
    DanielYang59 committed Aug 26, 2024
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Commits on Aug 28, 2024

  1. renames

    @janosh
    janosh committed Aug 28, 2024
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Commits on Aug 30, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 authored Aug 30, 2024
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Commits on Sep 2, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 committed Sep 2, 2024
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Commits on Sep 5, 2024

  1. Merge branch 'master' into install-more-opt-ci-deps

    @DanielYang59
    DanielYang59 committed Sep 5, 2024
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Commits on Sep 6, 2024

  1. Revert "properly use ScalarFormatter" 

    This reverts commit e2ff5fa.
    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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  2. Revert "ax.gca -> plg.gca()" 

    This reverts commit 1d104cb.
    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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  3. Revert "fix fig.xticks to ax migration in materialsproject#3237" 

    This reverts commit a8d04f9.
    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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  4. Revert "NEED CONFIRM: fix number of lines" 

    This reverts commit eb7978d.
    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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  5. Revert "NEED CONFIRM: fix unit test values" 

    This reverts commit f6a3fc7.
    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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  6. ruff fix

    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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  7. skip entire TestBoltztrapPlotter

    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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  8. use platform.system() == "Windows" over os.name == "nt"

    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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  9. use platform.system() == "Windows" over sys.platform == "win32"

    @DanielYang59
    DanielYang59 committed Sep 6, 2024
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