Commits · da723c5c34927a756df4e722650eb59f245971d0 · Sven Michael Pohl / teqp_fork_old

Oct 19, 2022
- A few JSON [] to .at() · da723c5c
  Ian Bell authored 2 years ago
  
  da723c5c
- Fix the 2-center class · bf0d836d
  Ian Bell authored 2 years ago
  
  Changed to moves, and renamed the exposed attributes
  bf0d836d
- Adding the 2-Center Lennard-Jones model (Mecke & Lisal) (#18) · fcd3889b
  svenp authored 2 years ago
  
  * Adding the 2-Center Lennard-Jones model developed by Mecke and the revised version of Lisal * Added dipolar and quadrupolar contributions to 2CLJF model
  fcd3889b
Oct 18, 2022
- Rewrite the terms to make them more legible · b9507fdd
  Ian Bell authored 2 years ago
  
  b9507fdd
Oct 14, 2022
- Conversion routines from CoolProp formatted ideal-gas (#19) · 9caaaef6
  Ian Bell authored 2 years ago
  
  Add conversion routines for ideal-gas Helmholtz terms from CoolProp format
  9caaaef6
Oct 11, 2022
- Moved the model potential headers, updated include paths · 654b44c3
  Ian Bell authored 2 years ago
  
  654b44c3
Oct 06, 2022
- Add EOS of Kataoka for EXP-6 EOS · 6b3ca626
  Ian Bell authored 2 years ago
  
  6b3ca626
Oct 05, 2022
- Fix implementation of SW EOS, calculate critical points · cb538bb0
  Ian Bell authored 2 years ago
  
  Yet another forceeval
  cb538bb0
- Added square well EOS of Espíndola-Heredia et al. · 08299ec3
  Ian Bell authored 2 years ago
  
  08299ec3
Aug 26, 2022
- Add dp/dT along critical locus (and to Python) · e760e080
  Ian Bell authored 2 years ago
  
  e760e080
Aug 25, 2022
- Also apply the positivity constraints to the Tx VLE calcs · 9f0c539b
  Ian Bell authored 2 years ago
  
  9f0c539b
- Try to make the TP VLE call more reliable. Let's see · e28f6968
  Ian Bell authored 2 years ago
  
  e28f6968
Aug 24, 2022
- Restructure the flag management for mix TP VLE · a3f0a7f8
  Ian Bell authored 2 years ago
  
  a3f0a7f8
- Restructure return value from TP mix VLE into a struct · a18bfd47
  Ian Bell authored 2 years ago
  
  a18bfd47
- Switch TP VLE solver to Powell's dogleg method. Might be just a little bit... · e8d0d482
  Ian Bell authored 2 years ago
  
  Switch TP VLE solver to Powell's dogleg method. Might be just a little bit more reliable, but hard to tell.
  e8d0d482
Aug 23, 2022
- Fixed wrapping of VLE routines and their flags objects · 1bfe3dad
  Ian Bell authored 2 years ago
  
  1bfe3dad
- Add routine for TP flash for binary mixture, to solve for molar concentrations... · 72255641
  Ian Bell authored 2 years ago
  
  Add routine for TP flash for binary mixture, to solve for molar concentrations (and therefore mole fractions)
  72255641
Aug 21, 2022
- Add ability to do pure fluid VLE calculations. Some more testing would be good · 61da6ba9
  Ian Bell authored 2 years ago
  
  61da6ba9
- Throw an error for pure fluid endpoint for Tillner-Roth model due to derivative problem · 41510e48
  Ian Bell authored 2 years ago
  
  Found the first real bug in autodiff: https://github.com/autodiff/autodiff/issues/242
  41510e48
- Add reducing functions of Tillner-Roth to Python · bd2a7d7b
  Ian Bell authored 2 years ago
  
  bd2a7d7b
Aug 19, 2022
- Fix location of JSON loading function · d58ff3e6
  Ian Bell authored 2 years ago
  
  d58ff3e6
- How did Python get into my C++ :) · f9f492ed
  Ian Bell authored 2 years ago
  
  f9f492ed
- Add ability to terminate trace if it goes mechanically unstable (enters the spinodal) · 041db1c3
  Ian Bell authored 2 years ago
  
  041db1c3
- Break VLE isobar and isotherm tracing if any molar concentrations are not finite · d5046161
  Ian Bell authored 2 years ago
  
  d5046161
- Prohibit calling ancillaries above the reducing temperature · 22f8ed11
  Ian Bell authored 2 years ago
  
  And add test
  22f8ed11
Aug 18, 2022
- Remove unused header · 1fd6c18a
  Ian Bell authored 2 years ago
  
  1fd6c18a
- Add missing header · 8664225c
  Ian Bell authored 2 years ago
  
  8664225c
Aug 16, 2022
- A lot more control is allowed on polishing for critical loci · f527d98b
  Ian Bell authored 2 years ago
  
  f527d98b
- Make error message accessible from teqp exceptions · aa688b9f
  Ian Bell authored 2 years ago
  
  aa688b9f
Aug 10, 2022
- No more tabs · 563f798c
  Ian Bell authored 2 years ago
  
  563f798c
- Expose Tillner-Roth model for ammonia/water to python · 0f99a287
  Ian Bell authored 2 years ago
  
  0f99a287
- Pure endpoint polishing is opt-in, not opt-out for critical curves · 6eb7248f
  Ian Bell authored 2 years ago
  
  6eb7248f
- Add implementation of polishing of pure fluid endpoint in critical tracing · a956e698
  Ian Bell authored 2 years ago
  
  See https://github.com/usnistgov/teqp/issues/9
  a956e698
- Refactor pure fluid critical routines into separate header · d406028a
  Ian Bell authored 2 years ago
  
  To avoid circular dependency in what is to come
  d406028a
- Add check on length of mole fractions in vdW model · c12fc858
  Ian Bell authored 2 years ago
  
  c12fc858
Aug 08, 2022
- Fix Tillner-Roth implementation, can trace what seem like correct critical loci · 0f1cf852
  Ian Bell authored 2 years ago
  
  0f1cf852
- First cut at Tillner-Roth · cfb63318
  Ian Bell authored 2 years ago
  
  cfb63318
Aug 04, 2022
- Don't evaluate ln(delta) when delta is zero, even if this is not used · 73b5a461
  Ian Bell authored 2 years ago
  
  73b5a461
Aug 03, 2022
- Simplify the Aig00 case · 50fd6b11
  Ian Bell authored 2 years ago
  
  50fd6b11
- Ideal-gas properties appear to be working properly · 99c0da59
  Ian Bell authored 2 years ago
  
  99c0da59