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Author SHA1 Message Date
David Parkhurst
2a9464430b cleaned up to eliminate some prints 2021-08-05 15:34:57 -06:00
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
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
David Parkhurst
bea0ad10a0 unused variable, punch Fe(+3) 2021-05-28 09:03:14 -06:00
David Parkhurst
eaf788b473 fixed add_constant, undefined surface null pointer, added test cases 2021-05-10 17:37:13 -06:00
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
David Parkhurst
79956e3d9f made tally_table a vector of class tally 2021-04-26 23:38:21 -06:00
Darth Vader
58b0d1fccf Merge commit 'd77c11ec700085f19b76af6543013e23ee0739d3' 2021-04-23 20:14:07 +00:00
Scott R Charlton
63175ab743 [phreeqci] fixed header error with phast 2021-04-23 14:06:58 -06:00
Scott R Charlton
d77c11ec70 [phreeqci] fixed header error with phast 2021-04-23 14:06:58 -06:00
Scott R Charlton
0feb71507f [phreeqci] fixed WINDOWS.H already included error on windows builds 2021-04-22 14:11:23 -06:00
Scott R Charlton
123cc8a5f5 [phreeqci] fixed _ASSERTE error on linux builds 2021-04-22 12:00:09 -06:00
Scott R Charlton
22c4a624a9 [phreeqci] struct to class changes 2021-04-22 10:50:27 -06:00
Darth Vader
4cee19d768 Merge commit '2d8ca2d0f37d13ad67be582208a4e65edfcf702f' 2021-04-19 23:23:24 +00:00
Scott R Charlton
2d8ca2d0f3 [phreeqci] added 'new' debugging 2021-04-19 17:17:02 -06:00
Scott R Charlton
d0c821238d [phreeqci] added 'new' debugging 2021-04-19 17:17:02 -06:00
David Parkhurst
9661feab0a tokadd_heading leak 2021-04-12 10:02:27 -06:00
David Parkhurst
4565c5d894 catching upMerge remote-tracking branch 'origin/master' into classify 2021-04-10 16:04:38 -06:00
David Parkhurst
c22d792cb9 fix notab leak 2021-04-10 16:03:44 -06:00
Charlton, Scott R
6d2b45a8e1 Merge remote-tracking branch 'usgs-coupled/master' 2021-04-10 11:24:14 -06:00
David Parkhurst
38cfe18613 memory leak user_print, pitz/sit store, add uphill_NPa, remove TESTINT 2021-04-09 21:35:05 -06:00
Scott R Charlton
24f9bf72f0 removed TESTING definition 2021-04-08 11:24:03 -06:00
David Parkhurst
e2ce92882c Tony agreed with change for all_cells, new test case 2021-04-08 08:09:17 -06:00
David Parkhurst
d2a5d63f30 reset all_cells in all cases 2021-04-07 20:51:08 -06:00
David Parkhurst
e3c0d61bc7 initialize aphi 2021-04-07 13:04:39 -06:00
Scott R Charlton
c960e059fb builds on vs2005; still needs to initialize class pitz_param* aphi 2021-04-07 12:35:35 -06:00
David Parkhurst
71dc944c9d cl1mp, bad initialization 2021-04-07 11:10:28 -06:00
David Parkhurst
2e5f255c79 fixed errors/warnings from ming and intel 2021-04-06 23:58:52 -06:00
David Parkhurst
369733e9b5 converted to classes 2021-04-06 22:21:54 -06:00
David Parkhurst
7961b1686b release.txt, couple size_t 2021-04-06 09:18:25 -06:00
David Parkhurst
5d76f82542 copy operator works well enough 2021-04-06 00:20:52 -06:00
David Parkhurst
7ce8947041 updated InternalCopy for operator equal 2021-04-05 00:24:55 -06:00
David Parkhurst
7bd13ffafa new/delete theta params, pitz_param_copy 2021-04-04 08:31:58 -06:00
David Parkhurst
50e8903ea4 new/delete pitz_params 2021-04-04 07:51:32 -06:00
David Parkhurst
87d67929c0 reverting changes to sit_params and theta_params. Will consider using new and delet 2021-04-03 22:26:30 -06:00
David Parkhurst
dcb9efe069 sit_params 2021-04-03 19:28:35 -06:00
David Parkhurst
ac3335ed16 theta_params 2021-04-03 18:36:45 -06:00
David Parkhurst
8878232018 delete rate, unused cptr 2021-04-03 17:15:19 -06:00