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Documentation#1

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g-bauer merged 13 commits intomainfrom
documentation
Nov 26, 2021
Merged

Documentation#1
g-bauer merged 13 commits intomainfrom
documentation

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@g-bauer g-bauer commented Nov 5, 2021 •
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Todo

  • core
  • dft
  • gc-pcsaft
  • pcsaft
  • rust dev guide
  • gh-pages workflow

feos-core (PR)

  • move Contributions and Verbosity from core into PengRobinson
  • fix todos
  • Joback
    • Typo: samen -> same in JobackRecord
    • Typo: coefficint -> coefficient inJobackRecord
  • ChemicalRecord: "...assumed to be linearly bonded in order of definition
  • PureRecord: change macro to include the actual ModelRecord type for documentation?
  • SegmentRecord: typo in ideal_gas_record
  • State:
    • typo in entropy (SI**n**umber)
    • density_initialization: Pyresult -> result
    • fix return type
    • fix error type
  • PhaseDiagramPure:
    • critical_temperature default
    • to_dict: fix docstrings (returns, return type)
  • UserDefinedEos - fix error
  • PengRobinson
    • PengRobinsonRecord: missing docs
    • PengRobinson: missing docs
    • PengRobinsonParameters: BinarySubstanceRecord -> BinaryRecord

feos-pcsaft

  • PcSaftParameters: BinarySubstanceRecord -> BinaryRecord

feos-gc-pcsaft (removed from docs for now)

  • GcPcSaftRecord: missing docs
  • GcPcSaftParameters: missing docs
  • GcPcSaft: missing docs

feos-dft (PR)

  • FMTFunctional: "Array1"
  • DFTSolver
  • FMTVersion: missing docs
  • ExternalPotential:
    • missing docs
    • all class methods: arrays and units for interaction parameters
    • document difference between LJ93, CustomLJ93, and SimpleLJ93
    • FreeEnergyAveraged: types, units
  • PairCorrelation:
    • entropy: missing docs
    • entropy_density: missing docs
    • internal_energy: missing docs
  • Adsorption1D: missing docs
  • Adsorption3D: missing docs

@prehner
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prehner commented Nov 17, 2021 •
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PureRecord: change macro to include the actual ModelRecord type for documentation?

Do we know a way how to do that? Last time I thought about it, it looked complicated

feos-gc-pcsaft

I think, I added this prematurely to the feos crate (it is fine in this repo). For the initial release on python, I think we should not include it as there is still some work to be done in particular for the functional

@g-bauer
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g-bauer commented Nov 17, 2021

  • PureRecord: not worth the effort in my opinion - may be it is possible now to create / insert strings in macros but I think it's fine as is.
  • feos-gc-pcsaft: cool - we can keep/or correct the issues (will need it later anyways) but these issues will not block the PR then.

@g-bauer g-bauer merged commit bcd5ed8 into main Nov 26, 2021
@g-bauer g-bauer deleted the documentation branch November 26, 2021 08:59
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