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GBSA refactoring and API fixes #4

Merged
merged 4 commits into from
Oct 3, 2019
Merged

GBSA refactoring and API fixes #4

merged 4 commits into from
Oct 3, 2019

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awvwgk
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@awvwgk awvwgk commented Oct 2, 2019 •
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Some maintenance and bugfixes (:beetle:) for the release aftermath. This changes the internals of the C-API (exposing a few bugs) and connects the GBSA model with the API.

  • add version number notice including git commit
  • GBSA refactoring
    • new GSBA model class derived from GBSA parameters
    • custom solvent parameters (needs preloading)
    • preload custom solvent model from API
  • GBSA raise calls used wrong interface 🪲
  • C-API calls to calculators used wrong interface 🪲
    • calculators are now wrapped in a module (forces correct interface)
    • C-API is now wrapped in a module
  • optional arguments for the C-API using C NULL/C++ nullptr
  • removed undocumented interfaces from API
  • SDF input read in the wrong order 🪲

This pull request is not breaking API compatibility.

awvwgk added 2 commits October 2, 2019 21:51
@awvwgk
maintenance for API/error handler, some bug fixes
782b053 
- fixes wrong raise calls in GBSA 🪲
- fixes wrong calculator calls from C-API 🪲
- fixes SDF readin order was switched 🪲
- module for calculators to ensure correct call
- module for C-API to ensure correct internal calls
- new optional arguments (using C NULL/C++ nullptr)
- add version with git revision
@awvwgk
refactored GBSA module
367eb3b 
- new GBSA model class extending the GBSA parameter class
- one global parameter class for GBSA (to be changed)
- custom GBSA parameters (possible preloadable)
@awvwgk awvwgk added bug Something isn't working enhancement New feature or request labels Oct 2, 2019
@awvwgk awvwgk self-assigned this Oct 2, 2019
@awvwgk
exposed GBSA solvation model to C-API
2f738da 
- allow loading custom solvent parameters
- allow calculating and returning Born-radii and SASA
@awvwgk awvwgk merged commit 5247b4b into grimme-lab:master Oct 3, 2019
@awvwgk awvwgk mentioned this pull request Oct 20, 2019
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@TamasFoldes TamasFoldes mentioned this pull request May 5, 2021
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@jjkowalewski jjkowalewski mentioned this pull request Jan 23, 2022
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@danieleveclani danieleveclani mentioned this pull request Dec 26, 2023
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@camattelaer camattelaer mentioned this pull request Jan 7, 2024
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hppritcha pushed a commit to hppritcha/xtb that referenced this pull request Jun 6, 2024
@awvwgk
Enable linting and type checks in CI (grimme-lab#4)
092be48
@ElioChen ElioChen mentioned this pull request Oct 2, 2024
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