SOLCHEM-8

In order to enable a simpler and more effective application of the polymer computation features of COSMOtherm, several additional data input possibilities have been created for the input and usage of temperature dependent experimental density or molar volume data of pure compounds: Input of DIPPR 105 equation coefficients; Input of DIPPR 116 equation coefficients; Input of polynomial expansion coefficients; Input of density - temperature pairs (which will be fitted to a polynomial).

SOLCHEM-43

The COSMOtherm commandline solver now is able to process compound lists as File List and Batch List formats as created by COSMOthermX UI. Both ASCII text format compounds lists (list.txt) as well as XML format (list.compx) files can be processed. A given File List (option F_LIST) is processed as list of compounds in the input section, while a given Batch List (option F_BATCH) is processed as batch of jobs (i.e. one COSMOtherm job per file entry).

SOLCHEM-217

Usability of merge and replace functionality in the COSMObase Editor was enhanced.

SOLCHEM-250

Usability of the compound property dialog / vap file editor was enhanced.

SOLCHEM-255

The machine learning (RFMODEL) property estimates for melting point and enthalpy of fusion now are available in all solid state property computations. If the RFMODEL property is activated in the input, the property is automatically computed in the background on-the-fly, allowing for automatic filling in of gaps in experimental solid state data where no experimental data is available.

SOLCHEM-376

The OpenMP parallelization of commandline driven COSMOtherm now is available to jobs run in the UI COSMOthermX via Preferences setting.

SOLCHEM-391

The default reference state for phase diagram calculations that involve composite mixture phase definitions or composite mixture files was changed to "ideal" behavior if ions are involved in the composite mixture phase or file. This means that the activity coefficients and partial vapor pressures of the components of the composite phase or file are not computed with respect to the individual pure compounds of the mixture phase components but with respect to their relative composition in the mixture phase, which is a somewhat more realistic assumption for the interaction of such composite mixture phases if ions are involved.

SOLCHEM-396

The COSMOthermX UI compound property input of experimental vapor pressure - temperature data pairs was enhanced to process arbitrary numbers of data pairs.

SOLCHEM-440

Free energies are made available from the command line interface and can be parsed from the COSMOmic result file.

SOLCHEM-459

The BP-TZVPD-FINE computation level in COSMOtherm was reengineered and optimized with respect to computer memory requirements. It is now possible to compute larger systems without significant loss of computational speed.

SOLCHEM-484

Documentation of "Import Settings" enhanced in COSMOthermX User guide.

SOLCHEM-529

The remote job status handling of COSMOthermX and COSMOconfX was modified to ensure that the "Retry login" option is also working if the connection to the remote machine was interrupted. In addition, a broken connection is flagged and indicated by an icon. The "Retry login" option can be applied after the secure connection to the remote machine is reestablished.

SOLCHEM-589

The User Interface Java version was updated from AdoptOpenJDK 8 to AdoptOpenJDK11.

SOLCHEMC-17

The scope and functionality of the "Core Mixture COSMOtherm Component" in the Pipeline Pilot Solvation Chemistry Collection was enhanced by a postprocessing option for the computed properties thus improving the user experience of the component. The computed properties are collected in a table and can be visualized in a web viewer. On the basis of the chosen property the property table will be created for the given phases.

SOLCHEMC-93

The scope and functionality of the "Core Mixture COSMOtherm Component" in the Pipeline Pilot Solvation Chemistry Collection was enhanced with phase matrix functionality. In Phase Screening mode with more than one phase input it is now possible to use the phase definitions not just sequentially (one job run per pair of phase definitions), but as a matrix (one job run for each possible combination of phase definitions).

SOLCHEMC-94

The scope and functionality of the "Core Mixture COSMOtherm Component" in the Pipeline Pilot Solvation Chemistry Collection was enhanced with temperature and pressure functionality. It is now possible to apply temperatures and pressures given in the phase definitions, which allows for more flexible and comprehensive property screening (e.g. doing temperature, or pressure series calculations).

SOLCHEMC-95

The scope and functionality of the "Core Mixture COSMOtherm Component" in the Pipeline Pilot Solvation Chemistry Collection was enhanced with a general screening functionality that resembles the capabilities of the COSMOtherm auxiliary tool ct_create. It is now possible to use the phase definitions with a different number of entries as a matrix (one job run for each possible combination of phase definitions). In addition, it is possible to enter free text fields in the phase definition.

SOLCHEMC-98

The scope and functionality of the "Core Mixture COSMOtherm Component" in the Pipeline Pilot Solvation Chemistry Collection was enhanced. In addition the user experience was improved. It is now possible to choose the calculation property from a pull down menu. On the basis of the chosen property the component will run COSMOtherm mixture jobs on the given phases only, or on the given phases with additional solute compound.

SOLCHEMC-125

The "3D and InChiKey preconditioner" component of the Pipeline Pilot Solvation Chemistry Collection was enhanced to fix wrong total molecular charge values (if non-zero).

SOLCHEMC-129

The error information of "SC_ERROR" type created by the Pipeline Pilot Solvation Chemistry Collection now are consistently transported to the red fail port for all Pipeline Pilot Solvation Chemistry Collection components.

SOLCHEM-719

The parallel execution of the COSMOtherm commandline solver did not work on Linux OS. Only single core execution was possible. This is corrected and COSMOtherm can be run on Linux on multiple CPU cores in parallel.

SOLCHEM-282

The COSMOthermX "Compounds" > "List search" option did not properly display compound names containing blank spaces. This was corrected. Now the complete compound names including blank spaces are shown.

SOLCHEM-389

In BINARY SLE calculation results tables the name of defined IL/SALT compounds was not printed fully. This is fixed, now the full IL/SALT definition including stoichionetry is printed to the SLE results table. 

SOLCHEM-449

The performance of COSMOtherm on internal MCOS files containing nonbonded structures was significantly slower than that of regular bonded molecules. This is fixed. MCOS file fragments with nonbonded structures now are processed at the same computational speed as MCOS files containing bonded molecule fragments.

SOLCHEM-450

The mixture file definition using Ionic Liquid definition as input was not recognized if the option f=MIX was given in the property input line instead of a mixture file. This is fixed.

SOLCHEM-540

The Excel export function for results table file was not working for subsequent exports of tables with table names longer than 31 characters. This issue is corrected.

SOLCHEM-546

The VLE/LLE panel in COSMOthermX was updating the compound numbers incorrectly if a job was reopened and modified after several runs in a row. This issue is fixed now.

SOLCHEM-554

The activity coefficient model fit suboption of the BINARY phase diagram calculation showed wrong total vapor pressures in the model fit tables if the model fit was done on a series of isobar phase diagrams. This issue is fixed.

SOLCHEM-559

The BINARY phase diagram plot results for the total vapor pressure of VLE with LLE miscibility gap have shown slightly inconsistent results in the table printout in cases that involve a mixture phase definition, which contains water and ionic species. This issue is resolved and the table printout is consistent now.

SOLCHEM-579

The solubility SLESOL option produced wrong results output in very rare cases where the LLE optimization failed for liquid systems with extremely small solubility. Now for such cases a WARNING message is printed and the prediction values are flagged "NA" (Not Available). 

SOLCHEM-86

The COSMOthermX binary phase diagram plot routine did not offer the isobar temperature vs concentration plot if the COSMOtherm job output also contained isothermal data and vice versa. This was corrected so that it is possible now to plot either isothermal pressure vs concentration phase diagrams, or isobaric temperature vs concentration phase diagrams.

SOLCHEM-545

A now obsolete warning message of the VLE ISOBAR option with explicit pressure input was removed. Input via pressure data option is now possible without getting the warning.