Code

Added ChemicalFun library#31

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Merged

gdmiron merged 187 commits intothermohub:masterthermohub/thermofun:masterfrom gdmiron:origin-bucketgdmiron/thermofun:origin-bucketCopy head branch name to clipboardJan 13, 2022

+155-1,368

Commits

Commits on Nov 21, 2019

• function to calculate Psat for HGK returns ThermoScalar

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Commits on Nov 23, 2019

• improved database parsing; refurbished calculation of reaction properties from reactants

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• removed files left from ThermoHubClient

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• cleaned thermofun main include

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Commits on Nov 24, 2019

• first look at automatic tests using pytest

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• added pytest to dependencies

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• fixes to pytest calls

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• fixes

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• fixes

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• fixes

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• fixes

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• fixes

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• fixes

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• fixes

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• fixes

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• fixes

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• fixes

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• fixes

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• fixes

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• functions to append data to database

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• get python path

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• fix

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• fixed path to python

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• fixed path to python

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• fixed path to python

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• fixed deltas

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• fixed deltas

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Commits on Nov 25, 2019

• fixes in install scripts for travis and pipelines ci

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• in ci pipelines tests are executed in install script

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• fix test script execution

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• fix test script execution

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• tests only excuted in linux ci

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• Merge branch 'master' into development

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• Merged in development (pull request thermohub#25)

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• Merge branch 'master' into development

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• Merge branch 'master' of github.com:gdmiron/thermofun

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• Merge branch 'master' into development

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• Update test.sh

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• Update install.sh

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• Update test.sh

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• 1e-13 accepted differences for tests

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Commits on Nov 26, 2019

• Merge branch 'master' of github.com:gdmiron/thermofun into development

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Commits on Dec 5, 2019

• Introduced function appendData to existing database.

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• Merged in development (pull request thermohub#26)

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Commits on Dec 6, 2019

• Merged in development (pull request thermohub#27)

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• fix for json parse crash in release mode, yet unknown reason

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• temporarily disabled tests in travis ci

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• Merged in development (pull request thermohub#28)

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• changed binder link to jupyter lab, fixes to readme

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• Merged in development (pull request thermohub#29)

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• Update README.md

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• Update README.md

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Commits on Dec 8, 2019

• using pytest approx function with abs and rel tolerances. Re-activated travist tests

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Commits on Dec 9, 2019

• changes to accomodate new database structure containing lists of 'substances':[], 'reactions':[], 'elements':[]

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• Merge branch 'dev-database' into pytests

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• added test for database parsing

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Commits on Dec 10, 2019

• test for appending data to database

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  8376b86

• Merged in dev-database (pull request thermohub#30)

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• Merged in pytests (pull request thermohub#31)

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  91a24e2

• fixed merge conflicts

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  a7a52ea

• removed check if record exists from set functions

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  feee298

• removed duplicate database file

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• Merged in github (pull request thermohub#33)

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Commits on Dec 11, 2019

• removed version pinning for pybind11 and nlohmann_json

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• Merge branch 'master' into github

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• Merged in github (pull request thermohub#34)

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• Merged in github (pull request thermohub#35)

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• converted databases to new structure

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• Merge branch 'master' of github.com:gdmiron/thermofun into github

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  4cca715

• fix overloaded functions

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• Merge branch 'master' of github.com:gdmiron/thermofun into github

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  e4ed92c

• temporarily disabling python bindings

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• re-activated python bindings

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• removed overloaded appendData

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• added back overloaded appendData

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• set reaction using reaction equation, calculate properties given a reaction equation (provided reactants with given symbols exists in the database)

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• Merge branch 'master' of github.com:thermomod/thermofun into dev-reactions

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• Merge branch 'master' of github.com:gdmiron/thermofun into dev-reactions

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Commits on Dec 12, 2019

• fix for correct removal of space, tab, newline in reaction parser

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• Merged in dev-reactions (pull request thermohub#36)

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Commits on Dec 18, 2019

• Database object can now be constructed using a file or a string containing a ThermoDataSet in valid JSON

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Commits on Dec 20, 2019

• fixed division by zero problem in the propagation of derivatives

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  47b19d1

• fix calculation of derivatives in Cp f(T) method at reference T-P

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Commits on Feb 6, 2020

• example properties reaction

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Commits on Feb 17, 2020

• bugfix entropy of reaction

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• Merged in development (pull request thermohub#37)

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  360cd59

• fixed conflicts

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Commits on Mar 10, 2020

• std T and P default values, bugfix

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Commits on Mar 11, 2020

• extended with derived units for powers of K^ and bar^

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  15d462e

• converting read units to default upon parsing of data, added ThermoParameters to python api, extended tests for units conversion

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  3ef288a

• added test for cp of reaction at high T and P

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Commits on Mar 12, 2020

• fix for units conversion, extended tests with landau, BM, AD models

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Commits on Mar 27, 2020

• fix for HKF units

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Commits on Mar 29, 2020

• extended aggregateState options compatible with Cox, J. D. (1982)

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Commits on Mar 30, 2020

• Overloaded thermoProperties functions

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  4833b70

• tests for reactions, now calculate proeprties functions can be called with a substance or a reaction object

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Commits on Mar 31, 2020

• Merged in bugfix (pull request thermohub#39)

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• Merge branch 'master' into development

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Commits on Apr 7, 2020

• Merged in bugfix (pull request thermohub#40)

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• Merge branch 'master' into origin-bucket

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  2e492d0

• fixed merge conflicts

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  cedfe1d

• version 0.3.2

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• Merged in origin-hub (pull request thermohub#41)

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  gdmiron

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• Merge branch 'master' into origin-bucket

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Commits on Apr 8, 2020

• removed schemas folder, used only by ThermoFunGui

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  8fdfb48

• changed enum indexes

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  034dda1

• sync with master, bumped to 0.3.3

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Commits on Apr 9, 2020

• kept thermo_ref_prop() for reaction properties as is used in ThermoMatch

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• Merged in development (pull request thermohub#38)

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  gdmiron

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  45134c0

• fixed conflict

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• fixed conflicts

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  efe1b9b

• Merged in origin-hub (pull request thermohub#42)

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• Merge remote-tracking branch 'gdmiron-hub/origin-bucket' into origin-hub

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• Merged in origin-hub (pull request thermohub#43)

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• Merge branch 'master' into origin-bucket

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• Merge branch 'origin-hub' into origin-bucket

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• removed tests on macos

  gdmiron

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• Update README.md

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Commits on May 3, 2020

• Merge branch 'origin-hub' into calc_const_reference_props

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Commits on Jun 3, 2020

• added option for constant properties

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• install.bat edited online with Bitbucket

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• install.bat edited online with Bitbucket

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Commits on Jun 4, 2020

• Merged in calc_const_reference_props (pull request thermohub#44)

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Commits on Aug 3, 2020

• changes for wasm build

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  0a9090b

• json Dump function results in cheerp clang crash

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• uncommented json dump

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Commits on Sep 3, 2020

• build static lib

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• build static lib

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Commits on Nov 17, 2020

• fixed reaction volume unit in RB model

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Commits on Nov 30, 2020

• fix to allow appending elements to the database

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  9b2fa33

• added automatic tests for RB model, thermofun v0.3.5

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• test for appending elements

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• Merged in RB-fix (pull request thermohub#45)

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• Merge branch 'master' into origin-bucket

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  9ec23a3

• fixed merge conflicts

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• removed old functions

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  e34699b

• Merged in origin-hub (pull request thermohub#46)

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Commits on Jan 6, 2021

• Merge remote-tracking branch 'origin-hub/master' into origin-hub

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• Merged master into origin-hub

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• fix for Cp=f(T) phase transition, problems with the derivatives

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• Merged in origin-hub (pull request thermohub#47)

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  5452e32

• added default valences anf fixed formula parser bug

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  76fd2ea

• tests for formula parser and CpfT with phase transition

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  eb4ec07

• Merged in fix-formula-parser (pull request thermohub#48)

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Commits on Mar 6, 2021

• fixed unit of Pc to bar, added test for PRSV gas

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• Merged in fix_unit (pull request thermohub#49)

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• fixed conflicts

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• Merged in origin-hub (pull request thermohub#50)

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• v0.3.7

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Commits on Mar 29, 2021

• Aded path to c:/usr/local

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Commits on Jun 9, 2021

• ThermoEngine.cpp edited online with Bitbucket

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• ThermoEngine.cpp edited online with Bitbucket

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Commits on Jun 10, 2021

• extended error output

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  90f59ac

• EmpiricalCpIntegration.cpp edited online with Bitbucket

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• Merged in jsonio17-move (pull request thermohub#51)

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Commits on Jun 24, 2021

• Merge branch 'master' of bitbucket.org:gems4/thermofun

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Commits on Jun 25, 2021

• Merged in merge-fix (pull request thermohub#52)

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• add records as json strings, literals, functions to list available TPMethods

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• Merge remote-tracking branch 'origin-hub/master' into origin-hub

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• Merge branch 'master' into origin-hub

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• Merged in origin-hub (pull request thermohub#53)

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Commits on Jun 26, 2021

• Merge branch 'master' into enhancements

  

  G. Dan Miron

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• functions to list available properties to calculate

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• functions to list available properties to calculate

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• reaction with equation gets split in reactants

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• test for calc reacdc props

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Commits on Jun 27, 2021

• Merged in enhancements (pull request thermohub#54)

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Commits on Oct 1, 2021

• Moved implementation to ChemicalFun

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Commits on Oct 5, 2021

• Changed API FormulaToken

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Commits on Oct 8, 2021

• Remove link to ninternal DBElements data

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Commits on Oct 18, 2021

• fix logK coeff calculation

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• Merge branch 'fix_logK' into chemicalfun

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• fix test

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Commits on Oct 25, 2021

• Use new config

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Commits on Jan 4, 2022

• Fixed after rename functions

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Commits on Jan 12, 2022

• Merge remote-tracking branch 'origin-hub/master' into origin-hub

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• Merge branch 'master' into origin-hub

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• Merge branch 'origin-hub' into chemicalfun

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• chemicalfun to environment file

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• fix link to chemicalfun

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• fix forward declaration

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• fix for MSVC build

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• disabled build on mingw, issue with linking to chemicalfun which is compiled with MSVC

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• Merged in chemicalfun (pull request thermohub#55)

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Commits on Jan 13, 2022

• v0.3.9

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• Merge branch 'master' into origin-hub

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• Merged in origin-hub (pull request thermohub#56)

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