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base repository: grimme-lab/xtb
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base: v6.7.0
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head repository: grimme-lab/xtb
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compare: v6.7.1
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  • 20 commits
  • 39 files changed
  • 6 contributors

Commits on Mar 6, 2024

  1. fix no omp build (#984) 

    Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
    @Albkat
    Albkat authored Mar 6, 2024
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Commits on Mar 8, 2024

  1. add standard identation to CI (#978) 

    Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
    @Albkat
    Albkat authored Mar 8, 2024
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Commits on Mar 13, 2024

  1. Add dependecies in meson build (#991)

    @Thomas3R
    Thomas3R authored Mar 13, 2024
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Commits on Mar 14, 2024

  1. fix gfnff restart (#992)

    @Thomas3R
    Thomas3R authored Mar 14, 2024
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  2. GFNFF: Update ntrans in latPoint structure (#993)

    @Thomas3R
    Thomas3R authored Mar 14, 2024
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Commits on Mar 21, 2024

  1. Reduce memory usage in egbond_hb for GFN-FF (#994) 

    * Add dependecies in meson build

* fix gfnff restart

* GFNFF: Update ntrans in latPoint

* Reduce memory usage in egbond_hb

* Add comments in topology.f90
    @Thomas3R
    Thomas3R authored Mar 21, 2024
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Commits on Mar 28, 2024

  1. Update gfnff_lists JSON output (#1005)

    @Thomas3R
    Thomas3R authored Mar 28, 2024
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Commits on Apr 10, 2024

  1. include preprocessor definitions in test exe (#1008) 

    Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
    @Albkat
    Albkat authored Apr 10, 2024
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Commits on Apr 12, 2024

  1. add --ceh flag (#1010) 

    Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
    @Albkat
    Albkat authored Apr 12, 2024
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Commits on Apr 16, 2024

  1. Allow disabling cell optimization via command line argument (#1011) 

    This allows to turn off lattice parameter optimization for GFN-FF and mcGFN-FF using the --nocellopt keyword
    @Thomas3R
    Thomas3R authored Apr 16, 2024
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Commits on Apr 25, 2024

  1. fix CI (#1021) 

    Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
    @Albkat
    Albkat authored Apr 25, 2024
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Commits on Apr 29, 2024

  1. error tblite/ptb + solvation (#1020) 

    Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
    @Albkat
    Albkat authored Apr 29, 2024
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Commits on Apr 30, 2024

  1. update solvation docs (#1028) 

    * update solvation docs

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* Update xhelp.f90

* Update xtb.1.adoc

---------

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
    @Albkat
    Albkat authored Apr 30, 2024
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Commits on May 14, 2024

  1. mapping between tblite and xtb (#1026) 

    * add wfn && results print for debug

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* map tblite wfn && results to xtb

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* dipole moments tblite vs ptb

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

---------

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
    @Albkat
    Albkat authored May 14, 2024
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Commits on May 15, 2024

  1. refactor geometry optimization (part 2) (#982) 

    * refactor sub ancopt

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* refactor sub relax

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* refactor sub predchange

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* refactor sub axis2

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* refactor ANC type-bound procedures

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* refactor sub detrotra8

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* refactor sub qsort

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

* add comments to optimization parameters

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

---------

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
    @Albkat
    Albkat authored May 15, 2024
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Commits on Jun 20, 2024

  1. Increase number of characters for Schoenflies notation from 4 to 6 (#… 

    …1056)

Co-authored-by: neugebauer <hagen@thch.uni-bonn.de>
    @haneug
    haneug and haneug authored Jun 20, 2024
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  2. Changed sign in Fukui indicies and updated printout a bit (#1057) 

    Co-authored-by: Hagen Neugebauer <hagen@thch.uni-bonn.de>
    @haneug
    haneug and haneug authored Jun 20, 2024
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Commits on Jul 2, 2024

  1. Fixes #1054 by ensuring thread savety of hessian calculations with GF… 

    …N-FF (#1061)

The distance array neigh%distances was not allocated thread save and was removed from the neigh class.
Now the distances are calculated from the atom coordinates and the translation vectors.
    @Thomas3R
    Thomas3R authored Jul 2, 2024
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Commits on Jul 23, 2024

  1. Fix ESP SegFaults with GCC (#728) 

    * Computing of ESP on a given point for time estimation had incorrect index of array
* j must be private
* Change account of I. Gerasimov

---------

Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
    @foxtran
    foxtran authored Jul 23, 2024
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  2. push to v6.7.1 

    Signed-off-by: Albert Katbashev <akatbashev@gmail.com>
    @Albkat
    Albkat committed Jul 23, 2024
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