data: add fgcs dolomite w/ interpolation data

feat: add Mg and Cl concentrations to SOLUTION 1 in dolo_fgcs.pqi
feat: add benchmark simulation for barite and update species configuration
2025-12-15 12:28:22 +01:00 · 2025-12-08 09:00:47 +01:00 · 2025-12-08 09:00:45 +01:00 · 2025-12-08 09:00:45 +01:00 · 2025-10-30 23:19:52 +01:00 · 2025-10-30 15:06:24 +01:00
86 changed files with 262 additions and 3 deletions
--- a/bench/dolo/dolo_fgcs_3_rt.R
+++ b/bench/dolo/dolo_fgcs_3_rt.R
@ -0,0 +1,8 @@
+iterations <- 15000
+dt <- 200
+
+list(
+    timesteps = rep(dt, iterations),
+    store_result = TRUE,
+    out_save = c(1,20,50, seq(100,1000, by=100), seq(2000, iterations, by=1000))
+)
--- a/bench/fgcs/barite_fgcs_4.R
+++ b/bench/fgcs/barite_fgcs_4.R
@ -88,12 +88,12 @@ dht_species <- c(
 )

 pht_species <- c(
-  "Ba"        = 4,
+  "Ba"        = 3,
  "Cl"        = 3,
  "S"         = 3,
  "Sr"        = 3,
-  "Barite"    = 2,
-  "Celestite" = 2
+  "Barite"    = 1,
+  "Celestite" = 1
 )

 chemistry_setup <- list(
--- a/bench/fgcs/dolo_fgcs.pqi
+++ b/bench/fgcs/dolo_fgcs.pqi
@ -4,6 +4,8 @@ SOLUTION 1
    temperature	25
    pH	7
    pe	4
+    Mg 1e-12
+    Cl 2e-12
 PURE 1
    Calcite 0.0 1
 END
--- a/data/barite_fgcs_4/iter_0000.qs2
+++ b/data/barite_fgcs_4/iter_0000.qs2
--- a/data/barite_fgcs_4/iter_0001.qs2
+++ b/data/barite_fgcs_4/iter_0001.qs2
--- a/data/barite_fgcs_4/iter_0002.qs2
+++ b/data/barite_fgcs_4/iter_0002.qs2
--- a/data/barite_fgcs_4/iter_0003.qs2
+++ b/data/barite_fgcs_4/iter_0003.qs2
--- a/data/barite_fgcs_4/iter_0004.qs2
+++ b/data/barite_fgcs_4/iter_0004.qs2
--- a/data/barite_fgcs_4/iter_0005.qs2
+++ b/data/barite_fgcs_4/iter_0005.qs2
--- a/data/barite_fgcs_4/iter_0006.qs2
+++ b/data/barite_fgcs_4/iter_0006.qs2
--- a/data/barite_fgcs_4/iter_0007.qs2
+++ b/data/barite_fgcs_4/iter_0007.qs2
--- a/data/barite_fgcs_4/iter_0008.qs2
+++ b/data/barite_fgcs_4/iter_0008.qs2
--- a/data/barite_fgcs_4/iter_0009.qs2
+++ b/data/barite_fgcs_4/iter_0009.qs2
--- a/data/barite_fgcs_4/iter_0010.qs2
+++ b/data/barite_fgcs_4/iter_0010.qs2
--- a/data/barite_fgcs_4/iter_0020.qs2
+++ b/data/barite_fgcs_4/iter_0020.qs2
--- a/data/barite_fgcs_4/iter_0030.qs2
+++ b/data/barite_fgcs_4/iter_0030.qs2
--- a/data/barite_fgcs_4/iter_0040.qs2
+++ b/data/barite_fgcs_4/iter_0040.qs2
--- a/data/barite_fgcs_4/iter_0050.qs2
+++ b/data/barite_fgcs_4/iter_0050.qs2
--- a/data/barite_fgcs_4/iter_0060.qs2
+++ b/data/barite_fgcs_4/iter_0060.qs2
--- a/data/barite_fgcs_4/iter_0070.qs2
+++ b/data/barite_fgcs_4/iter_0070.qs2
--- a/data/barite_fgcs_4/iter_0080.qs2
+++ b/data/barite_fgcs_4/iter_0080.qs2
--- a/data/barite_fgcs_4/iter_0090.qs2
+++ b/data/barite_fgcs_4/iter_0090.qs2
--- a/data/barite_fgcs_4/iter_0100.qs2
+++ b/data/barite_fgcs_4/iter_0100.qs2
--- a/data/barite_fgcs_4/iter_0200.qs2
+++ b/data/barite_fgcs_4/iter_0200.qs2
--- a/data/barite_fgcs_4/iter_0300.qs2
+++ b/data/barite_fgcs_4/iter_0300.qs2
--- a/data/barite_fgcs_4/iter_0400.qs2
+++ b/data/barite_fgcs_4/iter_0400.qs2
--- a/data/barite_fgcs_4/iter_0500.qs2
+++ b/data/barite_fgcs_4/iter_0500.qs2
--- a/data/barite_fgcs_4/iter_0600.qs2
+++ b/data/barite_fgcs_4/iter_0600.qs2
--- a/data/barite_fgcs_4/iter_0700.qs2
+++ b/data/barite_fgcs_4/iter_0700.qs2
--- a/data/barite_fgcs_4/iter_0800.qs2
+++ b/data/barite_fgcs_4/iter_0800.qs2
--- a/data/barite_fgcs_4/iter_0900.qs2
+++ b/data/barite_fgcs_4/iter_0900.qs2
--- a/data/barite_fgcs_4/iter_1000.qs2
+++ b/data/barite_fgcs_4/iter_1000.qs2
--- a/data/barite_fgcs_4/iter_1100.qs2
+++ b/data/barite_fgcs_4/iter_1100.qs2
--- a/data/barite_fgcs_4/iter_1200.qs2
+++ b/data/barite_fgcs_4/iter_1200.qs2
--- a/data/barite_fgcs_4/iter_1300.qs2
+++ b/data/barite_fgcs_4/iter_1300.qs2
--- a/data/barite_fgcs_4/iter_1400.qs2
+++ b/data/barite_fgcs_4/iter_1400.qs2
--- a/data/barite_fgcs_4/iter_1500.qs2
+++ b/data/barite_fgcs_4/iter_1500.qs2
--- a/data/barite_fgcs_4/iter_1600.qs2
+++ b/data/barite_fgcs_4/iter_1600.qs2
--- a/data/barite_fgcs_4/iter_1700.qs2
+++ b/data/barite_fgcs_4/iter_1700.qs2
--- a/data/barite_fgcs_4/iter_1800.qs2
+++ b/data/barite_fgcs_4/iter_1800.qs2
--- a/data/barite_fgcs_4/iter_1900.qs2
+++ b/data/barite_fgcs_4/iter_1900.qs2
--- a/data/barite_fgcs_4/iter_2000.qs2
+++ b/data/barite_fgcs_4/iter_2000.qs2
--- a/data/barite_fgcs_4/timings.qs2
+++ b/data/barite_fgcs_4/timings.qs2
--- a/data/dolo_fgcs_3/iter_0000.qs2
+++ b/data/dolo_fgcs_3/iter_0000.qs2
--- a/data/dolo_fgcs_3/iter_0001.qs2
+++ b/data/dolo_fgcs_3/iter_0001.qs2
--- a/data/dolo_fgcs_3/iter_0020.qs2
+++ b/data/dolo_fgcs_3/iter_0020.qs2
--- a/data/dolo_fgcs_3/iter_0050.qs2
+++ b/data/dolo_fgcs_3/iter_0050.qs2
--- a/data/dolo_fgcs_3/iter_0100.qs2
+++ b/data/dolo_fgcs_3/iter_0100.qs2
--- a/data/dolo_fgcs_3/iter_0200.qs2
+++ b/data/dolo_fgcs_3/iter_0200.qs2
--- a/data/dolo_fgcs_3/iter_0300.qs2
+++ b/data/dolo_fgcs_3/iter_0300.qs2
--- a/data/dolo_fgcs_3/iter_0400.qs2
+++ b/data/dolo_fgcs_3/iter_0400.qs2
--- a/data/dolo_fgcs_3/iter_0500.qs2
+++ b/data/dolo_fgcs_3/iter_0500.qs2
--- a/data/dolo_fgcs_3/iter_0600.qs2
+++ b/data/dolo_fgcs_3/iter_0600.qs2
--- a/data/dolo_fgcs_3/iter_0700.qs2
+++ b/data/dolo_fgcs_3/iter_0700.qs2
--- a/data/dolo_fgcs_3/iter_0800.qs2
+++ b/data/dolo_fgcs_3/iter_0800.qs2
--- a/data/dolo_fgcs_3/iter_0900.qs2
+++ b/data/dolo_fgcs_3/iter_0900.qs2
--- a/data/dolo_fgcs_3/iter_1000.qs2
+++ b/data/dolo_fgcs_3/iter_1000.qs2
--- a/data/dolo_fgcs_3/iter_2000.qs2
+++ b/data/dolo_fgcs_3/iter_2000.qs2
--- a/data/dolo_fgcs_3/iter_3000.qs2
+++ b/data/dolo_fgcs_3/iter_3000.qs2
--- a/data/dolo_fgcs_3/iter_4000.qs2
+++ b/data/dolo_fgcs_3/iter_4000.qs2
--- a/data/dolo_fgcs_3/iter_5000.qs2
+++ b/data/dolo_fgcs_3/iter_5000.qs2
--- a/data/dolo_fgcs_3/timings.qs2
+++ b/data/dolo_fgcs_3/timings.qs2
--- a/data/dolo_fgcs_3_interp/iter_0000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_0000.qs2
--- a/data/dolo_fgcs_3_interp/iter_00001.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00001.qs2
--- a/data/dolo_fgcs_3_interp/iter_00020.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00020.qs2
--- a/data/dolo_fgcs_3_interp/iter_00050.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00050.qs2
--- a/data/dolo_fgcs_3_interp/iter_00100.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00100.qs2
--- a/data/dolo_fgcs_3_interp/iter_00200.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00200.qs2
--- a/data/dolo_fgcs_3_interp/iter_00300.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00300.qs2
--- a/data/dolo_fgcs_3_interp/iter_00400.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00400.qs2
--- a/data/dolo_fgcs_3_interp/iter_00500.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00500.qs2
--- a/data/dolo_fgcs_3_interp/iter_00600.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00600.qs2
--- a/data/dolo_fgcs_3_interp/iter_00700.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00700.qs2
--- a/data/dolo_fgcs_3_interp/iter_00800.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00800.qs2
--- a/data/dolo_fgcs_3_interp/iter_00900.qs2
+++ b/data/dolo_fgcs_3_interp/iter_00900.qs2
--- a/data/dolo_fgcs_3_interp/iter_01000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_01000.qs2
--- a/data/dolo_fgcs_3_interp/iter_02000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_02000.qs2
--- a/data/dolo_fgcs_3_interp/iter_03000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_03000.qs2
--- a/data/dolo_fgcs_3_interp/iter_04000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_04000.qs2
--- a/data/dolo_fgcs_3_interp/iter_05000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_05000.qs2
--- a/data/dolo_fgcs_3_interp/iter_06000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_06000.qs2
--- a/data/dolo_fgcs_3_interp/iter_07000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_07000.qs2
--- a/data/dolo_fgcs_3_interp/iter_08000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_08000.qs2
--- a/data/dolo_fgcs_3_interp/iter_09000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_09000.qs2
--- a/data/dolo_fgcs_3_interp/iter_10000.qs2
+++ b/data/dolo_fgcs_3_interp/iter_10000.qs2
--- a/data/dolo_fgcs_3_interp/timings.qs2
+++ b/data/dolo_fgcs_3_interp/timings.qs2
Author	SHA1	Message	Date
Max Lübke	429ad162a0	data: add fgcs dolomite w/ interpolation data	2025-12-08 09:00:47 +01:00
Max Lübke	7b6a084123	feat: add Mg and Cl concentrations to SOLUTION 1 in dolo_fgcs.pqi	2025-12-08 09:00:45 +01:00
Max Lübke	02758d5c94	feat: add benchmark simulation for barite and update species configuration	2025-12-08 09:00:45 +01:00
Max Lübke	1d65d68ae1	feat: add simulation data for barite_fgcs_4	2025-10-30 23:19:52 +01:00
Max Lübke	8de92a736e	feat: add simulation data for dolo_fgcs_3	2025-10-30 15:06:24 +01:00