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fixes (start v3.0.1) #286

Merged
merged 11 commits into from
Apr 18, 2024
Merged

fixes (start v3.0.1) #286

merged 11 commits into from
Apr 18, 2024

Commits on Apr 6, 2024

  1. Formal printout updates for 3.0 

    Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
    @pprcht
    pprcht committed Apr 6, 2024
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Commits on Apr 8, 2024

  1. Merge branch 'master' of github.com:crest-lab/crest into devel

    @pprcht
    pprcht committed Apr 8, 2024
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Commits on Apr 10, 2024

  1. tblite dipole calculation (also for Hessian)

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    pprcht committed Apr 10, 2024
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Commits on Apr 16, 2024

  1. Change kpush printout back to k_tot instead of k_tot/Natoms; fix doub… 

    …le declaration of fstoau in dynamics.f90; change version to 3.0.1

Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
    @pprcht
    pprcht committed Apr 16, 2024
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  2. Dipole moment calculation from GFN-FF EEQ charges 

    Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
    @pprcht
    pprcht committed Apr 16, 2024
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  3. Fix unitinitalized bool in sspevx wrapper that led to optimization er… 

    …ror for small molecules for gcc builds

Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
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    pprcht committed Apr 16, 2024
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  4. Initialization change in ancopt because of failing test 

    Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
    @pprcht
    pprcht committed Apr 16, 2024
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  5. Add small molecule ANCOPT testcase 

    Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
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    pprcht committed Apr 16, 2024
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Commits on Apr 17, 2024

  1. Clean up tblite interface and extend functions 

    Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
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    pprcht committed Apr 17, 2024
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  2. Change tblite WBOs to the (correct) occupation dependent version

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    pprcht committed Apr 17, 2024
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  3. Add gfn0 dipole extraction (which is from EEQ rather than a density) 

    Signed-off-by: Philipp Pracht <pp555@cam.ac.uk>
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    pprcht committed Apr 17, 2024
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