Changelog
All notable changes to this project are documented here. To ensure that they are using the most up-to-date version of the PyGCC software, users should update PyGCC on their local computers using the following command:
pip install --upgrade pygcc
v1.1.4 (25/11/2022)
Added
Mineral “Graphite” was added to the thermo.2021.dat database. Other modifications were made to the formula of some carboxylic acids in the database
A debug message has been added to the
write_database
class, with a default value of False, to print out options included in generating the database. The print option can be turned on by specifying “print_msg = True”The source databases included with pygcc downloads can now be specified using the file names rather their full paths, such as “sourcedb = thermo.com”, “sourcedb = thermo.2021”, “sourcedb = thermo_latest”, etc.
Pitzer activity model format for ToughReact is now included
Created an option to use the GWB source database to generate the EQ36 database, i.e., convert GWB database to EQ36 database.
Changed
modified the default output database for ToughReact from “thermo_ToughReact%sbars” to “thermo%sbars”
modified the creation of output folder to specify subfolders for ToughReact, GWB, EQ36 and PFLOTRAN
modified the code so that the density extrapolation prompt message is only activated in cases where the density is less than 350 g/cm3
Fixed
v1.1.2 and v1.1.3 have errors that are now fixed
Removed
v1.1.1 (19/09/2022)
Added
Changed
modified the naming of log10_co2_gamma in the
Henry_duan_sun
anddrummondgamma
functions to activity coefficientscorrected dielectric constants units in
water_dielec
class implementation of water dielectric constantsmodified pressure region for
Helgeson_activity
function to include pressures above 5 kbar
Fixed
Removed
v1.1.0 (21/06/2022)
Added
Changed
modified
db_reader
function to support jul17 and jan19 gwb legacy formats
Fixed
Removed
v1.0.6 (15/05/2022)
Added
Added the Holland and Power heat capacity equation using the SUPCRTBL database, tagged as
heatcaphp
.A
supcrtaq
function option has been added, allowing users to specify input units for direct-access or sequential-access thermodynamic databases. The keyword “InUnit” can take ‘cal’ or ‘KJ’ and convert to ‘cal’ which is used in thesupcrtaq
function.Added “supcrtbl.dat”, a sequential-access thermodynamic database containing Holland and Power datasets
documented in SUPCRTBL by Zimmer et al. (2016) SUPCRTBL: A revised and extended thermodynamic dataset and software package of SUPCRT92. Computer and Geosciences 90:97-111.Added an option in
calcRxnlogK
to automatically identify species class based on species’ last letter/ number. This means that species ending with ‘(aq)’, ‘+’, ‘-’ or last letter/number isdigit are classified as aqueous species whereas others are gases or mineral species. This is used in case the user does not provide aspecielist
, which has become an optional input into thecalcRxnlogK
class functionAdded the capability to generate the most recent database version of GWB (mar21) formats.
Added an option in
solidsolution_thermo
class function “Al_Si” to allow the user to specify how Al and Si will be expressed in the solid solution reactions. The keyword can take ‘Arnorsson_Stefansson’ which expresses them as ‘Al(OH)4-’ and ‘H4SiO4(aq)’ while ‘pygcc’ expresses them as ‘Al3+’ and ‘SiO2(aq)’
Changed
modified
mineral_eos
keyword toheatcap_method
modified
Mintype
keyword toClayMintype
combined functions like
heatcaphp
,heatcap_Berman
andheatcapusgscal
into a single class functionheatcap
updated the online documentation to reflected the functions removed
Fixed
Removed
The
heatcap
,heatcap_Berman
andheatcapusgscal
functions are no longer in use
v1.0.5 (22/03/2022)
Added
Changed
Issues with polycoeffs logK in GWB database generation have been resolved. The polynomial coefficients were rounded off to shorter significant factors in the previous implementation, which hampered the ability to generate the correct logK values. This update fixed that by extending the significant factors.
Fixed
v1.0.4 (10/03/2022)
Added
A new option was implemented to automatically specify the structuring layer for
calclogKclays
with the goal of achieving charge balance of 14 for the ‘7A’ group, 22 for the ‘10A’ group and 28 for the ‘14A’ group.
Changed
Fixed
v1.0.3 (17/02/2022)
Added
Added the importlib_metadata dependencies.
Changed
Fixed
v1.0.2 (02/02/2022)
Added
Changed
Modified the
iapws95
class function because the previous implementation had issues with using fsolve solver to solve for an array of data to find the roots of any function.
Fixed
v1.0.1 (01/02/2022)
Added
Python tutorial files have been added.
Changed
Fixed
v1.0.0 (31/01/2022)
This is the first release of
pygcc
!