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Updated to PHREEQC3 12386
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12387 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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David L Parkhurst
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RELEASE.TXT
231
RELEASE.TXT
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Version @PHREEQC_VER@: @PHREEQC_DATE@
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---------
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svn 12319
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---------
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PhreeqcRM: The Fortran version of RM_SpeciesConcentrations2Module
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did not provide the correct return value. Generally, -3 was returned
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(IRM_INVALIDARG), even if the method worked properly and should have
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returned 0 (IRM_OK).
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Version 3.3.10: January 12, 2017 (svn 12220)
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---------
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svn 12204
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---------
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PHREEQC: Updated Basic function SYS("equi"...). The function now gives
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the correct amounts of equilibrium phases at the end of a reaction.
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Previously, the function erroneously gave the amounts of equilibrium
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phases before reactions.
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Version 3.3.9: November 15, 2016 (svn 11951)
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---------
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svn 11942
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PHREEQC: Updated sit.dat to version 9b0 from www.thermochimie-tdb.com. Changed
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documentation of some RATES definitions in Amm.dat to have the correct diameter
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assumed for mineral grains.
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---------
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svn 11915
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---------
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Phreeqc: Bug when surface was related to kinetics and the proportion of sites to
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kinetic reactant was zero (not common). The bug caused a segmentation-fault crash.
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---------
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svn 11914
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---------
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PhreeqcRM: Previously, the guess for the unknown for mass of water was the value
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from the last time step. For widely varying saturaations, the old value
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caused nonconvergence for the cell. Now the mass of water is estimated from the
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updated value of the moles of oxygen in the cell.
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Version 3.3.8: September 13, 2016 (svn 11728)
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---------
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svn 11559
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PhreeqcRM: Added comment to output that user-grid cell numbers are 0 based (C-like).
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svn 11471
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PhreeqcRM: Removed tabs from RM_interface.F90.
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---------
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svn 11412
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---------
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PHREEQC: Fixed a potential bug where memcpy target and source locations
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overlapped.
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---------
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svn 11408
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---------
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PHREEQC: Implemented some changes for redox calculations with the Pitzer model.
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Revising master variable values when large concentrations occur, and basis
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switching between redox environments. Algorithm for initial estimates of
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variables was also changed, as well as removing activity coefficient equations
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when not needed.
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---------
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svn 11304
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---------
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PHREEQC: The file dw.cpp was removed from the source code. It contained obsolete
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code inherited from PHRQPITZ to calculate the density of water.
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---------
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svn 11284
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---------
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PhreeqcRM: Order of header files was changed to put mpi.h first to avoid potential header
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conflicts with some MPI implementations.
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---------
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svn 11255
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---------
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PHREEQC: The Peng-Robinson gas calculation failed with very smally gas partial pressures.
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Code was modified to set a minimum of 1e-10 atm for the calculation.
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---------
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svn 11255
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---------
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PhreeqcI: File/registry virtualization was disabled. Windows allowed users to write into
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system directories (Program Files for instance) even though they did not have sufficient
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permissions. The files were actually stored in another directory in the user's profile.
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The files are difficult to find, and, under some conditions, PhreeqcI would fail. Now,
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it is not allowed to write into directories for which the user does not have write
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permission.
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---------
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svn 11201
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PHREEQC: Added new Basic function PHASE_VM("Calcite"). The function returns the molar volume
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for a mineral. The molar volume is defined for the mineral in PHASES with the -vm option.
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Use the Basic function GAS_VM for gas components.
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svn 11152
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PHREEQC: Added two new Basic functions related to KINETICS.
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n$ = KINETICS_FORMULA$("Albite", count, elt$, coef)
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This function searches for a kinetic reaction definition (Albite, in the example). If found, n$
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is set equal to the first argument (Albite), otherwise an empty string is returned. The
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function returns these values: count is the number of items in the arrays elt$ and coef; elt$
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is a list of element names in the formula for the kinetic reaction; and coef is a numeric
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array containing the number of atoms of each element in the kinetic-reaction formula, in the
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order defined by elt$, which is alphabetical by element.
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m = SYS("kin", count , name$ , type$ , moles)
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This function identifies all of the kinetic reactants in the current KINETICS definition
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and returns the sum of moles of all kinetic reactants. Count is number of kinetic
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reactants. Name$ contains the kinetic reactant names. Type$ is “kin”. Moles contains the
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moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be
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determined by using a reaction name from Name$ as the first argument of the
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KINETICS_FORMULA$ Basic function.
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---------
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svn 11106
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Updated the online manual
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(http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/phreeqc3-html/phreeqc3.htm)
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to have revisions noted in italic text and better graphics for figures.
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Version 3.3.7 (11094): April 21, 2016
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---------
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svn 11091
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---------
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Cerussite misspelled in 5 databases (Amm, minteq, minteq.v4, phreeqc, and wateq4f.
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Modified Calcite RATES to handle M0=0. Added rate for quartz to wateq4f.dat.
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---------
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svn 11073
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---------
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PhreeqcI: The selected-output file was missing headers under some conditions, for example
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: SOLUTION;SELECTED_OUTPUT;END.
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---------
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svn 11072
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PhreeqcI: Fixed bug that overwrote selected output files when (re-)opening a .pqi file
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Version 3.3.6 (11064): April 18, 2016
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---------
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svn 10952
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PhreeqcRM: InitialPhreeqcCell2Module method had incorrect indexing when using a mapping of model
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cells to chemistry cells that was not 1-to-1. The result was incorrect values for porosity, rv, and
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saturation.
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---------
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svn 10932
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PHREEQC: Additional error checking. In SOLUTION_MASTER_SPECIES the master species must contain the
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element name.
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---------
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svn 10929
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---------
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PHREEQC: If an aqueous species lacked a molar volume parameter (Vm), then the change in molar volume
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for reactions involving that species were not calculated correctly. Now summations of molar volumes,
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including zero for the species, are calculated.
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---------
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svn 10892
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PHREEQC: Added Vm values for Gibbsite, Kaolinite, Albite, Anorthite, K-feldspar, Ca-Montmorillonite,
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Talc, Illite, Chrysotile, Sepiolite, Hematite, Goethite, Pyrite, and Mackinawite for the phreeqc.dat
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and Amm.dat databases.
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---------
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svn 10877
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---------
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PHREEQC and PhreeqcI: PhreeqcI has updated documentation through the Help menu. All entries in green
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font are modifications, corrections, or new features.
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Corrected description of "EQUI" option of the SYS function.
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-porosities is now an option in TRANSPORT for defining a heterogeneous distribution of porosity for
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-multi_d calculations.
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RHO_0 is a new Basic function that gives the density of pure water at the current temperature.
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EDL_SPECIES(surf$, count, name$, moles, area, thickness)
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Returns the total number of moles of species in the diffuse layer. The arguments to the function are
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as follows: surf$ is the name of a surface, such as "Hfo", excluding the site type (such as "_s");
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count is the number of species in the diffuse layer; name$ is an array of size count that contains
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the names of aqueous species in the diffuse layer of surface surf$; moles is an array of size count
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that contains the number of moles of each aqueous species in the diffuse layer of surface surf$;
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area is the area of the surface in m^2; thickness is the thickness of the diffuse layer in m. The
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function applies when -donnan or -diffuse_layer is defined in SURFACE calculations.
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Corrected description of "EQUI" option of the SYS function.
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---------
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svn 10874
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PHREEQC: Corrected description of "EQUI" option of the SYS function. PhreeqcI has updated
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documentation through the help. All entries in green font are modifications, corrections, or new
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features.
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---------
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svn 10844
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---------
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PhreeqcI: Changed the way the current working directory is set. Now, the current working directory
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is not changed when browsing for and changing the database.
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---------
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svn 10843
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---------
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PhreeqcI: SOLUTION_SPREAD did not import correctly when using the P4W tab of PhreeqcI to generate
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the an example problem.
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---------
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svn 10834
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---------
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PHREEQC: In converting units of mass to moles per kilogram of water, it is possible to calculate a negative
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mass of water. This problem is now trapped, and an error message is issued.
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Version 3.3.5 (10806): February 3, 2016
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---------
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svn 10804
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---------
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