Version 7.6: Released Summer 2021
There were two significant bug fixes to the EoS calculation code. Apart from these, this version will return the same results as previous versions. There are several new EoS types in all programs and several new utilities in the EosFit7c program.
Eos files created with the previous version (7.5) will be read correctly by software of this new version. Some .eos files from earlier versions may not be read completely correctly, so please check the listed parameter values carefully. If necessary (e.g. with very old .eos files for PVT) use the input utility to input new parameter values.
After release it was found that a bug in the graphics library could cause the Mac version of EosFit-GUI to crash. A new version for Mac was released in November 2021, but is identical to the summer 2021 versions apart from this bug fix. See the Mac installation page for details.
- New features in all programs:
- Fixed bug that resulted in the refined value of M''0T in 4th-order linear EoS to be incorrect by a factor of 3.
- Fixed bug that resulted in incorrect EoS parameters when refining thermal-pressure EoS to only T-V data.
- Introduced a new more reliable and more precise algorithm for calculating V from P for non-invertible EoS (i.e. where P can only be expressed as a function of V and not vice-versa).
- Introduction of the Kumar PV EoS.
- Extension of the APL EoS from 3rd to 4th order.
- New thermal-pressure EoS based on one Einstein oscillator to define heat capacity.
- Introduction of q-compromise versions of MGD and Einstein oscillator EoSs.
- Calculation of heat capacities from parameters of PVT EoS.
- Internal changes to how Holland-Powell thermal pressure EoS is handled. See here for details.
- Improvements in how least-squares refinement is terminated, which means that refined parameter values may differ by a small fraction of an esd from those in the previous versions of the programs.
- Crystal system and linear directions can now be specified in eos files. See INPUT
- New features in Eosfit7 GUI :
- Improved and faster estimation procedure.
- Plotting of heat capacities
- New features in the console program EosFit7c :
- Introduction of scale factors for refinements.
- CELL utility expanded to handle monoclinic and triclinic cells. The host-inclusion calculations that were previously in CELL have been moved to the HOST-INCLUSION utility.
- Data editing expanded, and consolidated in a new EDIT utility.
- New MPHASE utility to calculate properties of mixtures of phases from their EoS.
- New HOST-INCLUSION utility for calculations with anisotropic hosts and inclusions.
- Improved handling of multiple EoS in one eos file.
- New commands:
- CLEAR to delete all data.
- MODE to set levels of detail in output.
- New features in Eosfit7-Pinc :
- Improved algorithms to calculate isomekes to handle previous problems with sharply-curved isomekes (e.g. with quartz near its α−β phase transition).
Version 7.5: Released August 2019
There were no significant bug fixes to the EoS calculation code, so this version will return the same results as previous versions, except for extremes of P and T where new tests have been introduced to stop calculations where the EoS becomes physically invalid.
Eos files created with the previous version (7.4) will be read correctly by software of this new version.
- New features in all programs:
- Stops calculations when V >> V0 and big enough that compressional EoS not valid. This especially affects thermal-pressure EoS.
- Fixed bug that gave incorrect parameter esd's when no weights used in least-squares.
- Fixed bug that reported thermal expansion as zero, when it is really negative.
- Increased number of comment lines allowed in eos files.
- Added pscale, vscale and lscale keywords to .dat files to define units of the data. These are checked for consistency with the units used for the EoS.
- New features in EosFit7-calculator
- Added calculation and display of esd's if esd's of parameters read in from eos file.
- Fixed bug in PVT panel that prevented MGD EoS parameters being changed.
- Fixed graphics bugs that sometimes prevented input of V or P.
- Fixed bugs in writing wrong parameters to eos files for MGD.
- New features in the console program EosFit7c :
- CELL utility to calculate unit cell parameters and volumes so they are internally consistent
- STRAIN utility to calculate strain and property tensors from unit-cell data
- New commands:
- DELETE to delete data points.
- PVFILE to calculate V from EoS at PT points listed in a file.
- VdP to perform VdP integrals for Gibbs free energy calculations.
- TRANSFORM to transform unit-cells to new settings.
- Fixed bugs that caused program to loop indefinitely when K' or M' is negative.
- Fixed crash when more than 7 parameters refined.
- Improved calculation of isomeke lines when slope changes significantly.
- Changed location of ini file in Windows to %LocalAppData%.
- Allow weights to be used in least-squares when some esd's are zero.
- 'X' alone now works as an exit command.
- New features in Eosfit7 GUI :
- Fixed bugs in GUI that prevented MGD EoS being fit correctly.
- Fixed bugs with fF plots when strains very large.
- User can now input esd(Vo) for fF plots.
- New features in Eosfit7-Pinc :
- Improved the output listed to the GUI, including better error, warning and information messages.
- Added a log file for all output and results.
- Using the improved algorithms (see above) to calculate isomekes when dT/dP ≈ 0.
- Ptrap calculations can now be done from Pthermo or Pinc.
- Ptrap calculations can be done from values in a text file.
Version 7.4: Released June 2017
There were no significant bug fixes to the EoS calculation code, so this version will return the same results as version 7.2 and 7.3
- New features in EosFit7c, Eosfit7 GUI and EosFit7-calculator:
- APL pressure equation of state
- Mie-Gruneisen-Debye thermal-pressure EoS
- New Hellfrich-Connolly model for P-T cross terms in isothermal EoS
- Fixed bug which resulted in wrong crystal system being guessed from cell parameters in some triclinic cases.
- Trapped crashes with Tait EoS when pressures large and negative.
- Fixed problems with reading eos files between programs.
- New features in the console program EosFit7c :
- Introduction of density calculation at P,T
- Introduction of import of PVT from tables
- Re-organisation of handling of adiabatic-isothermal conversions with Gruneisen parameter. Note that this means .eos files with the Gruneisen and q parameters from previous versions will need editing with the INPUT utility prior to use.
- Shear moduli now stored in eos files, for use in isomeke utility.
- Minor changes to input/output of commands, command names change in isomeke utility.
- Improved least-squares procedures to make fitting of EoS with phase transitions more stable.
- New features in Eosfit7 GUI :
- More options for hkl/UVW fits and plots.
- Small bug fixes in graphics handling.
- New program Eosfit7-Pinc :
- GUI program for Windows only to perform host-inclusion calculations for isotropic systems. This program duplicates the features in the isomeke utility in EosFit7c.
Version 7.3: Released May 2016
Combined installation package for each operating system, which contains EosFit7c, Eosfit7 GUI and the Eosfit7-calculator. During the installation you can choose which programs to install.
- New features in the console program EosFit7c :
- Now available for MAC-OS.
- Fitting of EoS to elastic moduli as well as cell parameters.
- Improved convergence tests and information messages from the least-squares fit.
- More than one dataset can be read into the program simultaneously.
- Improved formatting of LIST output to provide more information to the user.
- Introduction of GROUPs to improve data management by the user.
- Phase transitions can now be described with curved phase boundaries. Note that this means .eos files with phase transitions from previous versions will need editing with the INPUT utility prior to use.
- Introduction of VSCALE to document the volume scale on an EoS.
- New options to calculate ISOCHORs.
- Small bug fixes to the user interface.
- New features in Eosfit7 GUI :
- Now available for MAC-OS.
- Small bug fixes in graphics handling.
- New options for plots, including plotting data as a function of data collection order.
- Variance-covariance plots selected by % confidence level.
Important: with the exception of the change to phase transitions, all .eos files from old versions will work with this version of EosFit7.
Version 7.2: Released March 2015
This version provides new and improved user facilities to the console and GUI programs:
- New features in the console program EosFit7c :
- Handling of Landau-type structural phase transitions in P-T space, including a simple model for softening in the high-symmetry phase.
- User interface and all exported files can be set to work with Celsius as the temperature scale, instead of Kelvin.
- Direct import of EoS parameters from Thermocalc datasets (Holland and Powell, 2011).
- Additional relaxation models in the host/inclusion relaxation calculations.
- Improved formatting of output .cal files.
- New features in Eosfit7 GUI :
- Improved plotting for PVT datasets and EoS.
- Improved layout for the GUI.
- EoS calculator now available as a stand-alone program.
Versions 7.0 and 7.1
This is a significant development beyond the previous EosFit v5.2 (Angel, 2000a):
- There is a new console program EosFit7c as the successor to EosFit v5.2:
- Command names have been changed and simplified.
- Direct access to the operating system, and a file browser (Windows only).
- Full logging is implemented.
- New file open routines, default extensions provided by program.
- You can put all of your cell parameter data in one datafile
- You can use or omit individual data.
- Input data can be sorted.
- Save and read in EoS parameters with a new 'eos' file type.
- New output routines: pvcal, tvcal and isochor to produce calculated eos data in text files.
- You can fit the a, b, or c unit cell parameters, V, and any direction specified by (hkl) or [UVW].
- The Tait isothermal equation has been added.
- Five thermal expansion equations and a thermal pressure model have been added.
- Isomekes (for two EoS) and calculations for host/inclusion systems.
- There is a macro facility to record your command input, so that you can repeat calculations automatically.
- There is a new Eosfit7 GUI program:
- Full graphics support to plot P-V, K-P, K-V, f-F, covariance etc etc
- Handling of multiple sub-sets of data
- Handles and displays several EoS simultaneously....great for teaching EoS theory!!
- You can put all of your cell parameter data in one datafile
- Fitting and analysis of the unit cell parameters, V, and any direction specified by (hkl) or [UVW].
- The Tait isothermal equation has been added
- Full support added for thermal expansion and P-V-T including a thermal pressure model.
- Save and read in EoS parameters with a new 'eos' file type.
- The subroutines have been made in to a Fortran module available as part of the CrysFML library:
- The subroutines have been completely re-validated.
Important: the definition of the parameters of linear EoS has changed from EoSFit v5.2! The definition of the finite strain for the Vinet and Natural strain EoS has also been changed from EoSFit v5.2! See the 'theory' section for details!