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Draft: QMCkl #85

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Draft: QMCkl #85

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Commits on Dec 7, 2023

  1. Update CMakeLists.txt

    @addman2
    addman2 committed Dec 7, 2023
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  2. Add loader for qmckl

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    addman2 committed Dec 7, 2023
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  3. Add module qmckl

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    addman2 committed Dec 7, 2023
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  4. Add module trexio

    @addman2
    addman2 committed Dec 7, 2023
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  5. Remove unused module

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    addman2 committed Dec 7, 2023
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  6. Update allio.f90

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    addman2 committed Dec 7, 2023
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  7. Update minor problems

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    addman2 committed Dec 7, 2023
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Commits on Dec 10, 2023

  1. Fix missing line in CMakeLists.txt

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    addman2 committed Dec 10, 2023
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  2. Add QMCKL GPU finder for CMake

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    addman2 committed Dec 10, 2023
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Commits on Jan 7, 2024

  1. WIP

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    addman2 committed Jan 7, 2024
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Commits on Jan 13, 2024

  1. WIP

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    addman2 committed Jan 13, 2024
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  2. WIP

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    addman2 committed Jan 13, 2024
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Commits on Jan 16, 2024

  1. WIP

    @addman2
    addman2 committed Jan 16, 2024
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  2. Fix problems with one DFT test and cartesian orbitals

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    addman2 committed Jan 16, 2024
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  3. Fixed cartesian orbitals

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    addman2 committed Jan 16, 2024
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  4. AD now works with cartesian coordinates

    @addman2
    addman2 committed Jan 16, 2024
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Commits on Jan 17, 2024

  1. WIP

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    addman2 committed Jan 17, 2024
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Commits on Jan 19, 2024

  1. WIP

    @addman2
    addman2 committed Jan 19, 2024
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  2. Add makefun constructor

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    addman2 committed Jan 19, 2024
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Commits on Jan 20, 2024

  1. WIP

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    addman2 committed Jan 20, 2024
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Commits on Jan 22, 2024

  1. Add two more orbitals

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    addman2 committed Jan 22, 2024
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Commits on Jan 23, 2024

  1. Zeta test broken

    @addman2
    addman2 committed Jan 23, 2024
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  2. Fix makefun tester

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    addman2 committed Jan 23, 2024
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  3. Optimize orb 90:99

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    addman2 committed Jan 23, 2024
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  4. Change python to python3 in make0branch script

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    addman2 committed Jan 23, 2024
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  5. Change comment

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    addman2 committed Jan 23, 2024
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  6. Fix

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    addman2 committed Jan 23, 2024
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  7. WIP

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    addman2 committed Jan 23, 2024
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  8. WIP

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    addman2 committed Jan 23, 2024
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  9. WIP

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    addman2 committed Jan 23, 2024
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Commits on Jan 24, 2024

  1. WIP

    @addman2
    addman2 committed Jan 24, 2024
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  2. Fix qmckl setuper

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    addman2 committed Jan 24, 2024
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Commits on Jan 25, 2024

  1. WIP

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    addman2 committed Jan 25, 2024
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  2. WIP

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    addman2 committed Jan 25, 2024
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  3. Fix all minor ususe with QMCkl CPU

    @addman2
    addman2 committed Jan 25, 2024
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Commits on Jan 26, 2024

  1. add test for setup qmckl

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    addman2 committed Jan 26, 2024
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Commits on Jan 27, 2024

  1. Fix whitespaces

    @addman2
    addman2 committed Jan 27, 2024
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  2. Fix whitespaces

    @addman2
    addman2 committed Jan 27, 2024
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Commits on Jan 31, 2024

  1. WIP

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    addman2 committed Jan 31, 2024
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  2. WIP

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    addman2 committed Jan 31, 2024
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  3. WIP

    @addman2
    addman2 committed Jan 31, 2024
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  4. Add option to turn off OpenMP

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    addman2 committed Jan 31, 2024
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  5. WIP

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    addman2 committed Jan 31, 2024
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  6. WIP

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  7. WIP

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    addman2 committed Jan 31, 2024
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  8. WIP

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    addman2 committed Jan 31, 2024
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Commits on Feb 4, 2024

  1. WIP

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  2. WIP

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  3. WIP

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Commits on Feb 5, 2024

  1. WIP

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  2. WIP

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  3. WIP

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  4. WIP

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  5. WIP

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  6. WIP

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  7. WIP

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  8. WIP

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  9. WIP

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  10. WIP

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  11. WIP

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Commits on Feb 8, 2024

  1. WIP

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    addman2 committed Feb 8, 2024
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Commits on Feb 11, 2024

  1. Fix broadcast trexiofile

    @addman2
    addman2 committed Feb 11, 2024
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  2. merge with devel

    @addman2
    addman2 committed Feb 11, 2024
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  3. Add intel fortran recipe for old build

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    addman2 committed Feb 11, 2024
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  4. Update intel fortran build configs

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    addman2 committed Feb 11, 2024
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