From 2c2a8ca68b81064a340d13dd7a0dcd8d5b171ebe Mon Sep 17 00:00:00 2001 From: David L Parkhurst Date: Thu, 9 Feb 2017 16:41:47 +0000 Subject: [PATCH] Updated to PHREEQC3 12386 git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/branches/concrete@12387 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- RELEASE.TXT | 231 ++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 231 insertions(+) diff --git a/RELEASE.TXT b/RELEASE.TXT index 40e1fe8a..62ecd50e 100644 --- a/RELEASE.TXT +++ b/RELEASE.TXT @@ -1,5 +1,236 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ + --------- + svn 12319 + --------- + PhreeqcRM: The Fortran version of RM_SpeciesConcentrations2Module + did not provide the correct return value. Generally, -3 was returned + (IRM_INVALIDARG), even if the method worked properly and should have + returned 0 (IRM_OK). + +Version 3.3.10: January 12, 2017 (svn 12220) + --------- + svn 12204 + --------- + PHREEQC: Updated Basic function SYS("equi"...). The function now gives + the correct amounts of equilibrium phases at the end of a reaction. + Previously, the function erroneously gave the amounts of equilibrium + phases before reactions. + +Version 3.3.9: November 15, 2016 (svn 11951) + --------- + svn 11942 + --------- + PHREEQC: Updated sit.dat to version 9b0 from www.thermochimie-tdb.com. Changed + documentation of some RATES definitions in Amm.dat to have the correct diameter + assumed for mineral grains. + + --------- + svn 11915 + --------- + Phreeqc: Bug when surface was related to kinetics and the proportion of sites to + kinetic reactant was zero (not common). The bug caused a segmentation-fault crash. + + --------- + svn 11914 + --------- + PhreeqcRM: Previously, the guess for the unknown for mass of water was the value + from the last time step. For widely varying saturaations, the old value + caused nonconvergence for the cell. Now the mass of water is estimated from the + updated value of the moles of oxygen in the cell. + +Version 3.3.8: September 13, 2016 (svn 11728) + + --------- + svn 11559 + --------- + PhreeqcRM: Added comment to output that user-grid cell numbers are 0 based (C-like). + + --------- + svn 11471 + --------- + PhreeqcRM: Removed tabs from RM_interface.F90. + + --------- + svn 11412 + --------- + PHREEQC: Fixed a potential bug where memcpy target and source locations + overlapped. + + --------- + svn 11408 + --------- + PHREEQC: Implemented some changes for redox calculations with the Pitzer model. + Revising master variable values when large concentrations occur, and basis + switching between redox environments. Algorithm for initial estimates of + variables was also changed, as well as removing activity coefficient equations + when not needed. + + --------- + svn 11304 + --------- + PHREEQC: The file dw.cpp was removed from the source code. It contained obsolete + code inherited from PHRQPITZ to calculate the density of water. + + --------- + svn 11284 + --------- + PhreeqcRM: Order of header files was changed to put mpi.h first to avoid potential header + conflicts with some MPI implementations. + + --------- + svn 11255 + --------- + PHREEQC: The Peng-Robinson gas calculation failed with very smally gas partial pressures. + Code was modified to set a minimum of 1e-10 atm for the calculation. + + --------- + svn 11255 + --------- + PhreeqcI: File/registry virtualization was disabled. Windows allowed users to write into + system directories (Program Files for instance) even though they did not have sufficient + permissions. The files were actually stored in another directory in the user's profile. + The files are difficult to find, and, under some conditions, PhreeqcI would fail. Now, + it is not allowed to write into directories for which the user does not have write + permission. + + --------- + svn 11201 + --------- + PHREEQC: Added new Basic function PHASE_VM("Calcite"). The function returns the molar volume + for a mineral. The molar volume is defined for the mineral in PHASES with the -vm option. + Use the Basic function GAS_VM for gas components. + + --------- + svn 11152 + --------- + PHREEQC: Added two new Basic functions related to KINETICS. + + n$ = KINETICS_FORMULA$("Albite", count, elt$, coef) + + This function searches for a kinetic reaction definition (Albite, in the example). If found, n$ + is set equal to the first argument (Albite), otherwise an empty string is returned. The + function returns these values: count is the number of items in the arrays elt$ and coef; elt$ + is a list of element names in the formula for the kinetic reaction; and coef is a numeric + array containing the number of atoms of each element in the kinetic-reaction formula, in the + order defined by elt$, which is alphabetical by element. + + m = SYS("kin", count , name$ , type$ , moles) + + This function identifies all of the kinetic reactants in the current KINETICS definition + and returns the sum of moles of all kinetic reactants. Count is number of kinetic + reactants. Name$ contains the kinetic reactant names. Type$ is “kin”. Moles contains the + moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be + determined by using a reaction name from Name$ as the first argument of the + KINETICS_FORMULA$ Basic function. + + --------- + svn 11106 + --------- + Updated the online manual + (http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/phreeqc3-html/phreeqc3.htm) + to have revisions noted in italic text and better graphics for figures. + +Version 3.3.7 (11094): April 21, 2016 + + --------- + svn 11091 + --------- + Cerussite misspelled in 5 databases (Amm, minteq, minteq.v4, phreeqc, and wateq4f. + Modified Calcite RATES to handle M0=0. Added rate for quartz to wateq4f.dat. + + --------- + svn 11073 + --------- + PhreeqcI: The selected-output file was missing headers under some conditions, for example + : SOLUTION;SELECTED_OUTPUT;END. + + --------- + svn 11072 + --------- + PhreeqcI: Fixed bug that overwrote selected output files when (re-)opening a .pqi file + +Version 3.3.6 (11064): April 18, 2016 + --------- + svn 10952 + --------- + PhreeqcRM: InitialPhreeqcCell2Module method had incorrect indexing when using a mapping of model + cells to chemistry cells that was not 1-to-1. The result was incorrect values for porosity, rv, and + saturation. + + --------- + svn 10932 + --------- + PHREEQC: Additional error checking. In SOLUTION_MASTER_SPECIES the master species must contain the + element name. + + --------- + svn 10929 + --------- + PHREEQC: If an aqueous species lacked a molar volume parameter (Vm), then the change in molar volume + for reactions involving that species were not calculated correctly. Now summations of molar volumes, + including zero for the species, are calculated. + + --------- + svn 10892 + --------- + PHREEQC: Added Vm values for Gibbsite, Kaolinite, Albite, Anorthite, K-feldspar, Ca-Montmorillonite, + Talc, Illite, Chrysotile, Sepiolite, Hematite, Goethite, Pyrite, and Mackinawite for the phreeqc.dat + and Amm.dat databases. + + --------- + svn 10877 + --------- + PHREEQC and PhreeqcI: PhreeqcI has updated documentation through the Help menu. All entries in green + font are modifications, corrections, or new features. + + Corrected description of "EQUI" option of the SYS function. + + -porosities is now an option in TRANSPORT for defining a heterogeneous distribution of porosity for + -multi_d calculations. + + RHO_0 is a new Basic function that gives the density of pure water at the current temperature. + + EDL_SPECIES(surf$, count, name$, moles, area, thickness) + + Returns the total number of moles of species in the diffuse layer. The arguments to the function are + as follows: surf$ is the name of a surface, such as "Hfo", excluding the site type (such as "_s"); + count is the number of species in the diffuse layer; name$ is an array of size count that contains + the names of aqueous species in the diffuse layer of surface surf$; moles is an array of size count + that contains the number of moles of each aqueous species in the diffuse layer of surface surf$; + area is the area of the surface in m^2; thickness is the thickness of the diffuse layer in m. The + function applies when -donnan or -diffuse_layer is defined in SURFACE calculations. + + Corrected description of "EQUI" option of the SYS function. + + --------- + svn 10874 + --------- + + PHREEQC: Corrected description of "EQUI" option of the SYS function. PhreeqcI has updated + documentation through the help. All entries in green font are modifications, corrections, or new + features. + + --------- + svn 10844 + --------- + PhreeqcI: Changed the way the current working directory is set. Now, the current working directory + is not changed when browsing for and changing the database. + + --------- + svn 10843 + --------- + PhreeqcI: SOLUTION_SPREAD did not import correctly when using the P4W tab of PhreeqcI to generate + the an example problem. + + --------- + svn 10834 + --------- + PHREEQC: In converting units of mass to moles per kilogram of water, it is possible to calculate a negative + mass of water. This problem is now trapped, and an error message is issued. + +Version 3.3.5 (10806): February 3, 2016 + --------- svn 10804 ---------