added ePC-SAFT#229

Merged

prehner merged 23 commits intofeos-org:mainfrom

lruebli:epcsaft

Apr 19, 2024

Commits on Apr 18, 2024

added ePC-SAFT

LisaNeumaier
authored and
prehner
committed
added epcsaft to test.yml

LisaNeumaier
authored and
prehner
committed
removed association for epcsaft

LisaNeumaier
authored and
prehner
committed
added new standard na, nb to parameter file

LisaNeumaier
authored and
prehner
committed
Moved temperature dependent sigma to parameters so that copies of HardSphere and Association are no longer needed.

g-bauer
authored and
prehner
committed
tidied up after removal of assoc and HS from epcsaft, some formatting

LisaNeumaier
authored and
prehner
committed
changed content of enum PermittivityRecord to not contain an additional vector

LisaNeumaier
authored and
prehner
committed
changed interpolation function to binary search, made sure parameters.rs creates points in correct order and all temperatures are finite

LisaNeumaier
authored and
prehner
committed
removed bug: check if permittivity model types agree only if permittivity records exist

LisaNeumaier
authored and
prehner
committed
added possibility of constant permittivity (only 1 data point provided)

LisaNeumaier
authored and
prehner
committed
added tests for Helmholtz energy of Born and Ionic term, added parameters of water NaCl to utils, some binary record troubleshooting

LisaNeumaier
authored and
prehner
committed
moved constants to top of file and named as constants

LisaNeumaier
authored and
prehner
committed
reverted some changes in ionic.rs due to Pottel that weren't supposed to be there in last commit

LisaNeumaier
authored and
prehner
committed
removed transport properties from ePC-SAFT

LisaNeumaier
authored and
prehner
committed
added Python documentation

LisaNeumaier
authored and
prehner
committed
removed some last remainder of transport properties

LisaNeumaier
authored and
prehner
committed
changed permittivity interpolation to preserve derivative

LisaNeumaier
authored and
prehner
committed
added epcsaft parameters

LisaNeumaier
authored and
prehner
committed
added documentation for parameters

LisaNeumaier
authored and
prehner
committed
update CHANGELOG, Cargo.toml, README
prehner
committed
only one Added category in CHANGELOG
prehner
committed
add binary_path in doc example
prehner
committed
removed some warnings and fixed tests
prehner
committed

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added ePC-SAFT#229

added ePC-SAFT#229
prehner merged 23 commits intofeos-org:mainfrom
lruebli:epcsaft

Commits on Apr 18, 2024

added ePC-SAFT

added epcsaft to test.yml

removed association for epcsaft

added new standard na, nb to parameter file

Moved temperature dependent sigma to parameters so that copies of HardSphere and Association are no longer needed.

tidied up after removal of assoc and HS from epcsaft, some formatting

changed content of enum PermittivityRecord to not contain an additional vector

changed interpolation function to binary search, made sure parameters.rs creates points in correct order and all temperatures are finite

removed bug: check if permittivity model types agree only if permittivity records exist

added possibility of constant permittivity (only 1 data point provided)

added tests for Helmholtz energy of Born and Ionic term, added parameters of water NaCl to utils, some binary record troubleshooting

moved constants to top of file and named as constants

reverted some changes in ionic.rs due to Pottel that weren't supposed to be there in last commit

removed transport properties from ePC-SAFT

added Python documentation

removed some last remainder of transport properties

changed permittivity interpolation to preserve derivative

added epcsaft parameters

added documentation for parameters

update CHANGELOG, Cargo.toml, README

only one Added category in CHANGELOG

add binary_path in doc example

removed some warnings and fixed tests