Skip to content

Releases: gemshub/GEMS3K

GEMS-225: For GEMS-Reaktoro, isolate TSolMod with replacement of Multi into tsmod4rkt library in GEMS3K

11 Mar 18:11
95aba6b
Compare
Choose a tag to compare

The tsolmod4rkt library is the isolation of TSolMod (with all its subclasses and constructors) into a separate library. Where TSolMod instances are initialized after reading the ipm_dat (and minor parts of dch_dat, dbr_dat) JSON documents sent from GEMSGUI into a truncated variant of MULTI data structure, that only contain arrays used in TSolMod.

Added Python API for using tsolmod4rkt (TSolMod) activity models from Reaktoro (via wrappers on these API methods) or other chemical solver codes, or simply in Python files or Jupyter notebooks.
Changes into main GEMS3K

Implemented DataCH and DataBR API (datach_api.h, datach_api.cpp and datach_formats.cpp). Functions for allocation and reading/writing DATACH and DATABR structures are separated from the TNode class.

Added phase and components names to the initial structure of TSolMod class, and implemented printing of TSolMod structure to JSON and key-value formats for comparing results.

Added subdirectory tsolmod4rkt with the TSolModMulti class to initialize and manage Phase models and the SolModCalc class as c++ API for phase models.

Synchronized the changes from bitbucket about logging files

23 May 09:23
7e78c40
Compare
Choose a tag to compare
Merge pull request #36 from gemshub/sdmytrievs-patch-1

Update CMakeLists.txt

Set spdlog in header-only mode, fixed CI and some bugs

06 Mar 18:32
ff7b6d3
Compare
Choose a tag to compare

What's Changed

  • Fixed&debug cmake and CI scripts (using spdlog in header-only mode or lib) by @sdmytrievs in #33

Full Changelog: v4.3.4...v4.3.5

Added spdlog config and other fixes

21 Dec 13:35
d3c5c19
Compare
Choose a tag to compare
Merge pull request #31 from sdmytrievs/master

Add config file

v4.3.3

27 Nov 13:12
6498365
Compare
Choose a tag to compare

Fix for link with spdlog =1.11.0 using external fmt =9.1.0

Change logging levels

10 Oct 15:12
Compare
Choose a tag to compare
v4.3.2

Added #include <cstring> to avoid compiler error

Add loggin to file

22 Sep 16:05
3e94543
Compare
Choose a tag to compare

Fix install configuration; added function for setting up logging level and logging to file; fixed VTK out; save Thermofun from standalone.

Using ThermoFun

25 Aug 12:31
05ed137
Compare
Choose a tag to compare

ThermoFun can be used to calculate the standard thermodynamic properties. Chemical systems need to be exported using GEMS3GUI with the necessary thermofun database.

image

Fixes for Pitzer model, sync changes from bitbucket.

22 Aug 15:02
498ba7b
Compare
Choose a tag to compare

Pitzer model was tested and benchmarked against Phreeqc.
Synchronized changes from bitbucket.
Changes to use ThermoFun and Spdlog. Not activated in this release.

v4.2.0: Merge pull request #23 from sdmytrievs/master

03 Jun 09:58
f8066d7
Compare
Choose a tag to compare
Synchronize from GEMS3K bitbucket trunk 2 june