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Author SHA1 Message Date
David Parkhurst
07a864d1a6 all jacobians are consistent. Looks pretty good. 2021-07-17 12:21:02 -06:00
David Parkhurst
56975a7e0c Saved surface for numerical derivatives 2021-07-17 08:49:17 -06:00
David Parkhurst
df0d68b9d5 Runs all the test cases. Numerical derivatives work, but still some changes in residuals before and after jacobian calculations. 2021-07-16 22:27:03 -06:00
David Parkhurst
6bd936e0d7 Fixed numerical derivative (non-pitzer) 2021-07-15 20:37:58 -06:00
David Parkhurst
0dde2b010f removed comments 2021-07-15 11:44:28 -06:00
David Parkhurst
aef51fa3e6 Finally have derivatives right, I think 2021-07-15 11:38:17 -06:00
David Parkhurst
20281a0e7a always reset gases 2021-07-14 13:53:28 -06:00
David Parkhurst
13ec2fcd3e best I could do for H2S while maintaining old tests. Used INCREMENTAL reactions 2021-07-13 14:24:00 -06:00
David Parkhurst
8be1ba8327 revised jacobian_pz with new logic. Works with fixed_pressure examples H2S, H2S_pz, H2S_pz_appt, H2S_NaCl_Na2SO4. 2021-07-10 16:37:37 -06:00
David Parkhurst
71cf2a97b7 still produces different residuals 2021-07-07 23:55:03 -06:00
David Parkhurst
9022ded877 Tony H2S. Amm.dat, phreeqc.dat, pitzer.dat, utf8, updated test cases 2021-07-06 21:52:06 -06:00
Darth Vader
48f9f227b5 Merge commit 'afff58ffb022065fab2fe9b960633f0b86e2066b' 2021-06-24 18:32:58 +00:00
Darth Vader
afff58ffb0 Merge commit '48cb5e8969285f6d6e54955b6b7f8db76b2ec99f' 2021-06-24 18:31:49 +00:00
David Parkhurst
cb1f9afc17 Finished up C, Fortran, documentation. Need to check DOxygen 2021-06-14 09:38:48 -06:00
David Parkhurst
524bfc46cc Finished up C, Fortran, documentation. Need to check DOxygen 2021-06-14 09:38:48 -06:00
David Parkhurst
9dad4471c2 Merge remote-tracking branch 'origin/master' into state 2021-06-13 07:37:50 -06:00
David Parkhurst
26c71a359b Merge remote-tracking branch 'origin/master' into state 2021-06-13 07:37:50 -06:00
David Parkhurst
d647eec2ef Added StateSave, StateApply, StateDelete with documentation for C++. Need testing, Fortran, and C 2021-06-13 07:37:41 -06:00
David Parkhurst
c22cbb7bc7 Added StateSave, StateApply, StateDelete with documentation for C++. Need testing, Fortran, and C 2021-06-13 07:37:41 -06:00
David Parkhurst
48cb5e8969 Including OH- in converting units. Revised calculated density for H+ and OH-. Makes a difference in several test cases. Removed timing at end of .out in test cases. Checking in all test cases and selected output. 2021-06-10 17:21:08 -06:00
David Parkhurst
47e1ce5dfb added OH in density iteration calculation, test case NaOH_density 2021-06-07 16:23:20 -06:00
David Parkhurst
4aefb0660a allow Fe(+3), equivalent to Fe(3), in TOT and TOTMOL. Previously fixed in SELECTED_OUTPUT -total 2021-06-03 13:04:35 -06:00
Darth Vader
8e7f7de5af Merge commit '9b94f8be88ba1d2b73948f2ddb790fd976fe8e0a' 2021-05-28 18:22:16 +00:00
Darth Vader
9b94f8be88 Merge commit 'bea0ad10a02659d9964f6c88e0ca4e415a2c0aca' 2021-05-28 18:21:02 +00:00
David Parkhurst
bea0ad10a0 unused variable, punch Fe(+3) 2021-05-28 09:03:14 -06:00
Darth Vader
510744efa1 Merge commit '37de8fa93ce958aeed5e61f6b3b3e507f059257e' 2021-05-12 13:56:26 +00:00
Darth Vader
37de8fa93c Merge commit 'eaf788b473321914e188d3afd7ff0df1500665fb' 2021-05-12 13:54:31 +00:00
David Parkhurst
eaf788b473 fixed add_constant, undefined surface null pointer, added test cases 2021-05-10 17:37:13 -06:00
Darth Vader
cbc40fac6f Merge commit '5b7cf2f8f32d1df2855a34f51102876527236915' 2021-05-10 22:50:57 +00:00
Darth Vader
5b7cf2f8f3 Merge commit '2212f9ccb1ed55b463746d524ace70e78258d5bc' 2021-05-10 22:50:17 +00:00
David Parkhurst
2212f9ccb1 fixed bug in reprep when sit had surface species. Added capability of sit + edl, have not tested it 2021-05-10 13:36:52 -06:00
Darth Vader
a68b8821e3 Merge commit '2e334cb417d144fb082c88cfcf5661ffa0cfacb8' 2021-04-27 14:00:27 +00:00
Darth Vader
2e334cb417 Merge commit '79956e3d9ffcae4885bb46b893d01f311100dca1' 2021-04-27 13:58:45 +00:00
David Parkhurst
79956e3d9f made tally_table a vector of class tally 2021-04-26 23:38:21 -06:00
David Parkhurst
eebc11b325 made tally_table a vector of class tally 2021-04-26 23:38:21 -06:00
David Parkhurst
7a2f8916aa made tally_table a vector of class tally 2021-04-26 23:38:21 -06:00
Darth Vader
f3e27fcb90 Merge commit 'aa62814aa6731a0b093267ec2d361d4837fa3ba9' 2021-04-23 20:15:50 +00:00
Darth Vader
aa62814aa6 Merge commit '58b0d1fccfc6763e569bee30f4ab5e4122963ede' 2021-04-23 20:14:47 +00:00
Darth Vader
58b0d1fccf Merge commit 'd77c11ec700085f19b76af6543013e23ee0739d3' 2021-04-23 20:14:07 +00:00
Scott R Charlton
d77c11ec70 [phreeqci] fixed header error with phast 2021-04-23 14:06:58 -06:00
Scott R Charlton
63175ab743 [phreeqci] fixed header error with phast 2021-04-23 14:06:58 -06:00
Darth Vader
b8563691d2 Merge commit '2efc74230a9105f21920ee93317781e1c56e34d1' 2021-04-22 21:39:02 +00:00
Darth Vader
2efc74230a Merge commit '0feb71507f3a246e8021a2c4781ab6c814c73e71' 2021-04-22 21:37:59 +00:00
Scott R Charlton
0feb71507f [phreeqci] fixed WINDOWS.H already included error on windows builds 2021-04-22 14:11:23 -06:00
Darth Vader
749cf8f4eb Merge commit '4ae649449235703be5a460fae083169e1d7a10e8' 2021-04-22 18:07:58 +00:00
Darth Vader
4ae6494492 Merge commit '123cc8a5f5b095cfebea092a1e49a8872fc676d4' 2021-04-22 18:07:25 +00:00
Scott R Charlton
123cc8a5f5 [phreeqci] fixed _ASSERTE error on linux builds 2021-04-22 12:00:09 -06:00
Darth Vader
1371228faf Merge commit '4a848dccec5e555fd493c1565b6cc1e0707caf05' 2021-04-22 16:58:51 +00:00
Darth Vader
4a848dccec Merge commit '22c4a624a98244cf2706842b9d989e0edc3b91e2' 2021-04-22 16:58:09 +00:00
Scott R Charlton
22c4a624a9 [phreeqci] struct to class changes 2021-04-22 10:50:27 -06:00