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1D- and 3D-RISM (VV, UV; SCF coupling: EC, RI-EC, cSED), Part B: Equations and Solvers - #26

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trajkovski67 wants to merge 33 commits into

lukaswittmann:mainfrom

trajkovski67:closures-solvers

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1D- and 3D-RISM (VV, UV; SCF coupling: EC, RI-EC, cSED), Part B: Equations and Solvers#26
trajkovski67 wants to merge 33 commits into
lukaswittmann:mainfrom
trajkovski67:closures-solvers

Commits on Oct 28, 2026
- MERGE: 1D- and 3D-RISM (VV, UV; SCF coupling: EC, RI-EC, cSED), Part B: Equations and Solvers
  lukaswittmann
  committed
  3807cc0
- MERGE: 1D- and 3D-RISM (VV, UV; SCF coupling: EC, RI-EC, cSED), Part B: Equations and Solvers
  lukaswittmann
  committed
  ed76bec
- Added citations
  lukaswittmann
  committed
  a45e128
- Increase CI timeout
  lukaswittmann
  committed
  dc93aff
- Fix intel ci
  lukaswittmann
  committed
  742275a
- Fix intel ci, part II
  lukaswittmann
  committed
  b47b5a5
- Fix intel ci, part III
  lukaswittmann
  committed
  b0215a1
- Shorten the MOZ solver documentation
  
  trajkovski67
  authored and
  lukaswittmann
  committed
  8ff59d0
- Remove pysofft references from docs and comments
  
  trajkovski67
  authored and
  lukaswittmann
  committed
  d5f8981
- Query the solver workspace through accessors in tests
  
  trajkovski67
  authored and
  lukaswittmann
  committed
  2bd463b
- Carry the adjoint controls on the solver
  
  trajkovski67
  authored and
  lukaswittmann
  committed
  3c9d4b6
- Own the 1D UV solver filters on the model
  
  trajkovski67
  authored and
  lukaswittmann
  committed
  1e0386f
- Restore the JFNK adjoint export and tighten reuse checks
  
  trajkovski67
  authored and
  lukaswittmann
  committed
  3082877
- Removed all sp lapack wrappers
  lukaswittmann
  committed
  468eaac
- Removed ducc0 single-precision parts
  lukaswittmann
  committed
  eeb8970
- Added fileio for checkpointing; added it to rism
  lukaswittmann
  committed
  b9fe75f
- Reworked API; now with overloaded consistent input files; added/moved input handling to library
  lukaswittmann
  committed
  98ef42f
- Added alanine resp charges
  lukaswittmann
  committed
  8ba93d6
- Update molecular example input file
  lukaswittmann
  committed
  ab1a16c
- Restructured molecular grid settings
  lukaswittmann
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  c151ef7
- Added ec fit exclusion
  lukaswittmann
  committed
  68a41dd
- Fixed ecrism potential fit to something like chelpg
  lukaswittmann
  committed
  2b55a49
- Forgot factory
  lukaswittmann
  committed
  d6440da
- Added closure ramp; removed lambda vv ramp
  lukaswittmann
  committed
  030ff0f
- Updated defaults; added reference toml input file
  lukaswittmann
  committed
  43b8aef
- Updated defaults again; added PSE4 ramp
  lukaswittmann
  committed
  27544f5
- Updated tests
  lukaswittmann
  committed
  787f102
- Fix faulty merge (that I did)
  lukaswittmann
  committed
  e177125
Commits on Nov 5, 2026
- Seed MOZ solves from checkpoints of other grids
  trajkovski67
  committed
  322949c
- Add Cartesian auxiliary preconditioning and strengthen tests
  trajkovski67
  committed
  abc9353
Commits on Nov 6, 2026
- Merge main into closures-solvers
  trajkovski67
  committed
  a4bc4f7
- Let the transfer tests build with Intel and pass where multiply-adds are fused
  trajkovski67
  committed
  8d61756
Commits on Nov 8, 2026
- Let the MOZ tests build and pass with Intel and finish on shared runners
  trajkovski67
  committed
  643d6b5

Commits

Commits on Oct 28, 2026

Commits on Nov 5, 2026

Commits on Nov 6, 2026

Commits on Nov 8, 2026