Code

Add poisson-boltzmann to the SCRF#450

Code

Merged

ilfreddy merged 31 commits intoMRChemSoft:masterMRChemSoft/mrchem:masterfrom Gabrielgerez:pb-solvationGabrielgerez/mrchem:pb-solvationCopy head branch name to clipboardFeb 14, 2024

Commits

Commits on Feb 8, 2024

• add poisson-boltzmann to the SCRF

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  Gabrielgerez

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• PB working as intended (within a reasonable domain)

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• add test for linearized pb

  Gabrielgerez

  committed
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• Rename SCRF to GPESolver in preparation for

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• Add new test references to pb and lpb solvent

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• fix tests for pb solver

  Gabrielgerez

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• Add documentation to the solvent classes

  Gabrielgerez

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• Add DHScreening to the StepFunction hierarchy

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• Reorder includes

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• Update python/template.yml

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• Update python/mrchem/api.py

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• Post-rebase fixes

  

  robertodr

  authored and

  Gabrielgerez

  committed
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• Formatting

  

  robertodr

  authored and

  Gabrielgerez

  committed
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• debugging

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• more debugging

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• even more debugging

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• BUGFIX in PB_solver.cpp: rho_el was not zero and the ordering of the energy outputs of GPESolver was wrong

  Gabrielgerez

  committed
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• real BUGFIX: same as above but relax the thrs, we are running it with 1.0e-3 prec after all

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  committed
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• attempt to fix test error

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  committed
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• update python version for tests

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• update python version for singularity images

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• update python version for circleci config

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• Use newer base image with CircleCI

  

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  authored and

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• update minimum python requirements in installation.rst

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  committed
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• create cavity even if we are running pb or lpb

  Gabrielgerez

  committed
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• use proper dividor

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  committed
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• Be more consistent

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• Update input for PCM

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• rebase fix

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• rebase fix

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Commits on Feb 13, 2024

• all tests passing and PB_solver is correct

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