Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

[pull] master from crest-lab:master #41

Merged
merged 33 commits into from
Aug 21, 2024
Merged

[pull] master from crest-lab:master #41

merged 33 commits into from
Aug 21, 2024

Commits on Jul 30, 2024

  1. First implementation of CANGEN algo

    @pprcht
    pprcht committed Jul 30, 2024
    Configuration menu
    Copy the full SHA
    df50288 View commit details
    Browse the repository at this point in the history

  2. fix bug in strucreader change

    @pprcht
    pprcht committed Jul 30, 2024
    Configuration menu
    Copy the full SHA
    c136e44 View commit details
    Browse the repository at this point in the history

  3. Merge branch 'devel' into cangen

    @pprcht
    pprcht committed Jul 30, 2024
    Configuration menu
    Copy the full SHA
    a5d5c90 View commit details
    Browse the repository at this point in the history

Commits on Jul 31, 2024

  1. cangen implementation, stereocenter identification

    @pprcht
    pprcht committed Jul 31, 2024
    Configuration menu
    Copy the full SHA
    08669d8 View commit details
    Browse the repository at this point in the history

  2. Merge branch 'devel' into cangen

    @pprcht
    pprcht committed Jul 31, 2024
    Configuration menu
    Copy the full SHA
    b94f176 View commit details
    Browse the repository at this point in the history

  3. Add shrinking and comparison routines to canonical mod

    @pprcht
    pprcht committed Jul 31, 2024
    Configuration menu
    Copy the full SHA
    177c5f9 View commit details
    Browse the repository at this point in the history

  4. Implementation of comparison via canonical identifiers in protonation

    @pprcht
    pprcht committed Jul 31, 2024
    Configuration menu
    Copy the full SHA
    934f297 View commit details
    Browse the repository at this point in the history

Commits on Aug 2, 2024

  1. Add function to add 2 or more protons at once (e.g. "--protonate 2" )

    @pprcht
    pprcht committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    ad46820 View commit details
    Browse the repository at this point in the history

  2. Kick out dissociated structures in new protonation script

    @pprcht
    pprcht committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    6d33db4 View commit details
    Browse the repository at this point in the history

  3. printout change

    @pprcht
    pprcht committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    507a899 View commit details
    Browse the repository at this point in the history

  4. Update GFNFF submodule

    @pprcht
    pprcht committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    3387e8d View commit details
    Browse the repository at this point in the history

  5. Refinement implementation for protonation tool

    @pprcht
    pprcht committed Aug 2, 2024
    Configuration menu
    Copy the full SHA
    90a9591 View commit details
    Browse the repository at this point in the history

Commits on Aug 4, 2024

  1. Some playing around with the sorting

    @pprcht
    pprcht committed Aug 4, 2024
    Configuration menu
    Copy the full SHA
    b0a7842 View commit details
    Browse the repository at this point in the history

Commits on Aug 5, 2024

  1. Start deprotonation rework

    @pprcht
    pprcht committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    69ae558 View commit details
    Browse the repository at this point in the history

  2. remove stop

    @pprcht
    pprcht committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    0332798 View commit details
    Browse the repository at this point in the history

  3. Implementation of alternative canonical algorithm

    @pprcht
    pprcht committed Aug 5, 2024
    Configuration menu
    Copy the full SHA
    885605b View commit details
    Browse the repository at this point in the history

Commits on Aug 6, 2024

  1. Merge branch 'devel' into cangen

    @pprcht
    pprcht committed Aug 6, 2024
    Configuration menu
    Copy the full SHA
    4806dcb View commit details
    Browse the repository at this point in the history

  2. Merge branch 'devel' into protonate2

    @pprcht
    pprcht committed Aug 6, 2024
    Configuration menu
    Copy the full SHA
    388e45d View commit details
    Browse the repository at this point in the history

  3. Start implementing revised tautomerization script

    @pprcht
    pprcht committed Aug 6, 2024
    Configuration menu
    Copy the full SHA
    352163d View commit details
    Browse the repository at this point in the history

Commits on Aug 7, 2024

  1. Merge branch 'cangen' into protonate2

    @pprcht
    pprcht committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    5e494c9 View commit details
    Browse the repository at this point in the history

  2. single-tautomerization routine

    @pprcht
    pprcht committed Aug 7, 2024
    Configuration menu
    Copy the full SHA
    894e3d6 View commit details
    Browse the repository at this point in the history

Commits on Aug 11, 2024

  1. Calculation object handling update in protonation tools

    @pprcht
    pprcht committed Aug 11, 2024
    Configuration menu
    Copy the full SHA
    3b19b6b View commit details
    Browse the repository at this point in the history

  2. Slightly safer MKL nested parallelism handling

    @pprcht
    pprcht committed Aug 11, 2024
    Configuration menu
    Copy the full SHA
    25627ce View commit details
    Browse the repository at this point in the history

  3. Repair fragment change sorting in protonation routines

    @pprcht
    pprcht committed Aug 11, 2024
    Configuration menu
    Copy the full SHA
    f2f6449 View commit details
    Browse the repository at this point in the history

  4. Better OpenBLAS compatibility (working towards conda builds)

    @pprcht
    pprcht committed Aug 11, 2024
    Configuration menu
    Copy the full SHA
    4c28023 View commit details
    Browse the repository at this point in the history

  5. Take care of parallelization in tester

    @pprcht
    pprcht committed Aug 11, 2024
    Configuration menu
    Copy the full SHA
    bba8d4e View commit details
    Browse the repository at this point in the history

Commits on Aug 12, 2024

  1. More changes for correct gcc/openblas build

    @pprcht
    pprcht committed Aug 12, 2024
    Configuration menu
    Copy the full SHA
    e11448b View commit details
    Browse the repository at this point in the history

Commits on Aug 13, 2024

  1. Edit cmd settings

    @pprcht
    pprcht committed Aug 13, 2024
    Configuration menu
    Copy the full SHA
    86e6d3d View commit details
    Browse the repository at this point in the history

  2. remove overwrite of env%ref for energy-sorting-only CREGEN

    @pprcht
    pprcht committed Aug 13, 2024
    Configuration menu
    Copy the full SHA
    c83cfbc View commit details
    Browse the repository at this point in the history

  3. repair handling of testmol.f90

    @pprcht
    pprcht committed Aug 13, 2024
    Configuration menu
    Copy the full SHA
    0998418 View commit details
    Browse the repository at this point in the history

Commits on Aug 15, 2024

  1. fix printout

    @pprcht
    pprcht committed Aug 15, 2024
    Configuration menu
    Copy the full SHA
    d0e78e1 View commit details
    Browse the repository at this point in the history

Commits on Aug 17, 2024

  1. Adapt tblite fork with fixed implicit solvation

    @pprcht
    pprcht committed Aug 17, 2024
    Configuration menu
    Copy the full SHA
    340ec32 View commit details
    Browse the repository at this point in the history

Commits on Aug 19, 2024

  1. Fixing implicit solvation in tblite and safer MKL handling (#331) 

    Implicit solvation in tblite should now be consistent with xtb
    @pprcht
    pprcht committed Aug 19, 2024
    Configuration menu
    Copy the full SHA
    3fa26ab View commit details
    Browse the repository at this point in the history