fix(prt): support exchange coupling to ATS flow models

Author: wpbonelli

autotest/__snapshots__/test_prt_ats/test_mf6model[0-case0].npy

@@ -20,7 +20,7 @@
 dtfailadj = 5.0
 
 
-def build_models(idx, test):
+def build_gwf_sim(name, ws, mf6):
     perlen = [10]
     nper = len(perlen)
     nstp = [1]
@@ -39,13 +39,8 @@ def build_models(idx, test):
     for id in range(nper):
         tdis_rc.append((perlen[id], nstp[id], tsmult[id]))
 
-    name = cases[idx]
-
     # build MODFLOW 6 files
-    ws = test.workspace
-    sim = flopy.mf6.MFSimulation(
-        sim_name=name, version="mf6", exe_name="mf6", sim_ws=ws
-    )
+    sim = flopy.mf6.MFSimulation(sim_name=name, version="mf6", exe_name=mf6, sim_ws=ws)
 
     # create tdis package
     ats_filerecord = None
@@ -69,7 +64,7 @@ def build_models(idx, test):
         )
 
     # create gwf model
-    gwfname = name
+    gwfname = f"{name}_gwf"
     newtonoptions = "NEWTON UNDER_RELAXATION"
     gwf = flopy.mf6.ModflowGwf(
         sim,
@@ -114,11 +109,18 @@ def build_models(idx, test):
     ic = flopy.mf6.ModflowGwfic(gwf, strt=strt)
 
     # node property flow
-    npf = flopy.mf6.ModflowGwfnpf(gwf, save_flows=False, icelltype=laytyp, k=hk)
+    npf = flopy.mf6.ModflowGwfnpf(
+        gwf,
+        save_flows=True,
+        save_saturation=True,
+        save_specific_discharge=True,
+        icelltype=laytyp,
+        k=hk,
+    )
     # storage
     sto = flopy.mf6.ModflowGwfsto(
         gwf,
-        save_flows=False,
+        save_flows=True,
         iconvert=laytyp,
         ss=ss,
         sy=sy,
@@ -135,7 +137,7 @@ def build_models(idx, test):
         print_input=True,
         print_flows=True,
         stress_period_data=welspdict,
-        save_flows=False,
+        save_flows=True,
     )
 
     # ghb files
@@ -147,7 +149,7 @@ def build_models(idx, test):
         print_input=True,
         print_flows=True,
         stress_period_data=ghbspdict,
-        save_flows=False,
+        save_flows=True,
     )
 
     # output control
@@ -156,7 +158,7 @@ def build_models(idx, test):
         budget_filerecord=f"{gwfname}.cbc",
         head_filerecord=f"{gwfname}.hds",
         headprintrecord=[("COLUMNS", 10, "WIDTH", 15, "DIGITS", 6, "GENERAL")],
-        saverecord=[("HEAD", "ALL")],
+        saverecord=[("HEAD", "ALL"), ("BUDGET", "ALL")],
         printrecord=[("HEAD", "ALL"), ("BUDGET", "ALL")],
     )
 
@@ -166,12 +168,22 @@ def build_models(idx, test):
     obs_dict = {f"{gwfname}.obs.csv": obs_lst}
     obs = flopy.mf6.ModflowUtlobs(gwf, pname="head_obs", digits=20, continuous=obs_dict)
 
-    return sim, None
+    return sim
+
+
+def build_models(idx, test):
+    return build_gwf_sim(
+        name=test.name,
+        ws=test.workspace,
+        mf6=test.targets["mf6"],
+    )
 
 
 def check_output(idx, test):
+    gwfname = f"{test.name}_gwf"
+
     # This will fail if budget numbers cannot be read
-    fpth = os.path.join(test.workspace, f"{test.name}.lst")
+    fpth = os.path.join(test.workspace, f"{gwfname}.lst")
     mflist = flopy.utils.Mf6ListBudget(fpth)
     names = mflist.get_record_names()
     inc = mflist.get_incremental()
@@ -181,7 +193,7 @@ def check_output(idx, test):
     assert v == 10.0, f"Last time should be 10.  Found {v}"
 
     # ensure obs results changing monotonically
-    fpth = os.path.join(test.workspace, test.name + ".obs.csv")
+    fpth = os.path.join(test.workspace, f"{gwfname}.obs.csv")
     try:
         tc = np.genfromtxt(fpth, names=True, delimiter=",")
     except:

autotest/__snapshots__/test_prt_ats/test_mf6model[1-case1].npy

@@ -0,0 +1,216 @@
+"""
+Test a PRT model exchange-coupled to an ATS-enabled GWF model. Verify
+that PRT "stages" particle state during each attempted solve and only
+"commits" it after a successful solve. Also verify that PRT re-solves
+on Picard iterations, since each iteration may yield different flows.
+
+There are four cases, covering both buffer strategies (memory and scratch
+file) and both solver configurations:
+  mxiter=1: ATS retry only (no Picard loop)
+  mxiter=2: Picard loop enabled
+
+The GWF model is nonlinear (unconfined, icelltype=1), so with mxiter=2
+the GWF results are different on the 2nd iteration, and PRT also gives
+different particle trajectories.
+"""
+
+import flopy
+import matplotlib.cm as cm
+import matplotlib.pyplot as plt
+import pandas as pd
+import pytest
+from flopy.utils.binaryfile import CellBudgetFile, HeadFile
+from framework import TestFramework
+from prt_test_utils import get_model_name
+from test_gwf_ats01 import build_gwf_sim
+
+simname = "prtatsexg"
+
+cases = {
+    "mxiter=1, memory buffer": (simname, 1, False),
+    "mxiter=2, memory buffer": (simname + "pic", 2, False),
+    "mxiter=1, scratch buffer": (simname, 1, True),
+    "mxiter=2, scratch buffer": (simname + "pic", 2, True),
+}
+
+
+def build_mf6_sim(name, ws, mf6, mxiter=1, scratch_buffer=False):
+    gwf_name = get_model_name(name, "gwf")
+    prt_name = get_model_name(name, "prt")
+
+    sim = build_gwf_sim(name, ws, mf6)
+
+    # create prt model
+    gwf = sim.get_model()
+    prt = flopy.mf6.ModflowPrt(sim, modelname=prt_name, save_flows=True)
+    grid = gwf.modelgrid
+
+    # create prt discretization
+    flopy.mf6.modflow.mfprtdis.ModflowPrtdis(
+        prt,
+        pname="dis",
+        nlay=grid.nlay,
+        nrow=grid.nrow,
+        ncol=grid.ncol,
+    )
+
+    # create mip package
+    flopy.mf6.ModflowPrtmip(prt, pname="mip", porosity=0.1)
+
+    # create prp package
+    rpts = [
+        # particle index, k, i, j, x, y, z
+        [i, 0, 0, 0, float(f"0.{i + 1}"), float(f"0.{i + 1}"), 0.5]
+        for i in range(9)
+    ]
+    flopy.mf6.ModflowPrtprp(
+        prt,
+        pname="prp1",
+        filename=f"{prt_name}_1.prp",
+        nreleasepts=len(rpts),
+        packagedata=rpts,
+        perioddata={0: ["FIRST"]},
+        extend_tracking=True,
+    )
+
+    # create output control package
+    prt_budget_file = f"{prt_name}.cbb"
+    prt_track_file = f"{prt_name}.trk"
+    prt_track_csv_file = f"{prt_name}.trk.csv"
+    flopy.mf6.ModflowPrtoc(
+        prt,
+        pname="oc",
+        budget_filerecord=[prt_budget_file],
+        track_filerecord=[prt_track_file],
+        trackcsv_filerecord=[prt_track_csv_file],
+        scratch_buffer=scratch_buffer,
+        printrecord=[("BUDGET", "ALL")],
+        saverecord=[("BUDGET", "ALL")],
+    )
+
+    # create exchange
+    gwf_name = get_model_name(name, "gwf")
+    flopy.mf6.ModflowGwfprt(
+        sim,
+        exgtype="GWF6-PRT6",
+        exgmnamea=gwf_name,
+        exgmnameb=prt_name,
+        filename=f"{gwf_name}.gwfprt",
+    )
+
+    # add explicit model solution
+    ems = flopy.mf6.ModflowEms(
+        sim,
+        pname="ems",
+        filename=f"{prt_name}.ems",
+    )
+    sim.register_solution_package(ems, [prt.name])
+
+    if mxiter > 1:
+        sim.name_file.mxiter.set_data(mxiter, key=0)
+
+    return sim
+
+
+def build_models(idx, test, mxiter, scratch):
+    return build_mf6_sim(
+        test.name,
+        test.workspace,
+        test.targets["mf6"],
+        mxiter=mxiter,
+        scratch_buffer=scratch,
+    )
+
+
+def check_output(idx, test, snapshot):
+    name = test.name
+    ws = test.workspace
+    gwf_name = get_model_name(name, "gwf")
+    prt_name = get_model_name(name, "prt")
+
+    gwf_head_file = ws / f"{gwf_name}.hds"
+    gwf_budget_file = ws / f"{gwf_name}.cbc"
+
+    gwf_hds = HeadFile(gwf_head_file)
+    gwf_cbb = CellBudgetFile(gwf_budget_file)
+    gwf_times = set(gwf_hds.get_times())
+    assert gwf_times == set(gwf_cbb.get_times())
+
+    prt_track_csv_file = ws / f"{prt_name}.trk.csv"
+    prt_budget_file = ws / f"{prt_name}.cbb"
+
+    prt_pls = pd.read_csv(prt_track_csv_file)
+    prt_cbb = CellBudgetFile(prt_budget_file)
+    assert gwf_times == set(prt_cbb.get_times())
+    assert (prt_pls["ireason"] == 0).sum() == 9
+
+    # Compare particle tracks to snapshot. mxiter=1 and mxiter=2 produce
+    # different trajectories because the GWF model is nonlinear (unconfined,
+    # icelltype=1): with mxiter=2 PRT re-tracks on each Picard iteration with
+    # updated GWF flows, so the final paths reflect more converged flow results.
+    actual = prt_pls.drop("name", axis=1).round(3)
+    assert snapshot == actual.to_records(index=False)
+
+
+def plot_output(idx, test):
+    name = test.name
+    ws = test.workspace
+    gwf_name = get_model_name(name, "gwf")
+    prt_name = get_model_name(name, "prt")
+    sim = test.sims[0]
+    gwf = sim.get_model(gwf_name)
+    mg = gwf.modelgrid
+
+    # check mf6 output files exist
+    gwf_head_file = ws / f"{gwf_name}.hds"
+    prt_track_csv_file = ws / f"{prt_name}.trk.csv"
+    prt_budget_file = ws / f"{prt_name}.cbb"
+
+    # extract head, budget, and specific discharge results from GWF model
+    hds = HeadFile(ws / gwf_head_file).get_data()
+    bud = gwf.output.budget()
+    spdis = bud.get_data(text="DATA-SPDIS")[0]
+    qx, qy, qz = flopy.utils.postprocessing.get_specific_discharge(spdis, gwf)
+
+    prt_pls = pd.read_csv(ws / prt_track_csv_file, na_filter=False)
+    prt_bud = flopy.utils.CellBudgetFile(prt_budget_file, precision="double")
+
+    # set up plot
+    fig, ax = plt.subplots(nrows=1, ncols=1, figsize=(10, 10))
+    ax.set_aspect("equal")
+
+    # plot mf6 pathlines in map view
+    pmv = flopy.plot.PlotMapView(modelgrid=mg, ax=ax)
+    pmv.plot_grid()
+    pmv.plot_array(hds[0], alpha=0.1)
+    pmv.plot_vector(qx, qy, normalize=True, color="white")
+    mf6_plines = prt_pls.groupby(["iprp", "irpt", "trelease"])
+    for ipl, ((iprp, irpt, trelease), pl) in enumerate(mf6_plines):
+        pl.plot(
+            title="MF6 pathlines",
+            kind="line",
+            x="x",
+            y="y",
+            ax=ax,
+            legend=False,
+            color=cm.plasma(ipl / len(mf6_plines)),
+        )
+
+    # view/save plot
+    plt.show()
+    plt.savefig(ws / f"{name}.png")
+
+
+@pytest.mark.snapshot
+@pytest.mark.parametrize("idx, case", enumerate(cases.values()), ids=cases.keys())
+def test_mf6model(idx, case, function_tmpdir, targets, array_snapshot, plot):
+    name, mxiter, scratch = case
+    test = TestFramework(
+        name=name,
+        workspace=function_tmpdir,
+        build=lambda t: build_models(idx, t, mxiter, scratch),
+        check=lambda t: check_output(idx, t, array_snapshot),
+        plot=lambda t: plot_output(idx, t) if plot else None,
+        targets=targets,
+    )
+    test.run()