Preprocessing

import flopy
import numpy as np
length_units = 'meters'
time_units = 'days'
sim_name = 'ex10_simple' # Note that the name should only contain small letters
gwf_name = f'gwf_{sim_name}'
gwt_name = f'gwt_{sim_name}'
sim_ws = './mf6'
concentration_name = 'concentration' # name for concentration
rtmf6_sol_number_name = 'rtmf6_sol_number' # solution number of PHREEQC solution
sim = flopy.mf6.MFSimulation(sim_name=sim_name, sim_ws=sim_ws)

nper = 1
perlen = 500
nstp = 100
tdis = flopy.mf6.ModflowTdis(
    sim,
    nper=nper,
    perioddata=[(perlen, nstp, 1.0)],
    time_units=time_units)

Groundwater flow (GWF)

gwf = flopy.mf6.ModflowGwf(
    sim,
    modelname=gwf_name,
    save_flows=True,
    model_nam_file=f"{gwf_name}.nam",
)
#%% Flow solver parameters
nouter, ninner = 300, 600
hclose, rclose, relax = 1e-6, 1e-6, 1.0


imsgwf = flopy.mf6.ModflowIms(
    sim,
    complexity="complex",
    print_option="SUMMARY",
    outer_dvclose=hclose,
    outer_maximum=nouter,
    under_relaxation="NONE",
    inner_maximum=ninner,
    inner_dvclose=hclose,
    rcloserecord=rclose,
    linear_acceleration="CG",
    scaling_method="NONE",
    reordering_method="NONE",
    relaxation_factor=relax,
    filename=f"{gwf_name}.ims",
)
sim.register_ims_package(imsgwf, [gwf.name])
nlay = 1  # Number of layers
ncol = 80 # Number of columns
nrow = 40  # Number of rows
delr = 2.5 #
delc = 1.25
top = 10
botm = np.array([0])
dis = flopy.mf6.ModflowGwfdis(
    gwf,
    length_units=length_units,
    nlay=nlay,
    nrow=nrow,
    ncol=ncol,
    delr=delr,
    delc=delc,
    top = top,
    botm = botm,
    filename=f"{gwf_name}.dis",
    nogrb=True,
)
k11 = 10.0  # Horizontal hydraulic conductivity ($m/d$)
k33 = k11  # Vertical hydraulic conductivity ($m/d$)
icelltype = 0 # saturated thickness is constant --> confined case


npf = flopy.mf6.ModflowGwfnpf(
    gwf,
    save_flows=True,
    save_saturation=True,
    icelltype=icelltype,
    k=k11,
    k33=k33,
    save_specific_discharge=True,
    filename=f"{gwf_name}.npf",
)
flopy.mf6.ModflowGwfic(gwf, strt=1, filename=f"{gwf_name}.ic")
package_name = ic
filename = gwf_ex10_simple.ic
package_type = ic
model_or_simulation_package = model
model_name = gwf_ex10_simple

Block griddata
--------------------
strt
{constant 1}
#%% CHD
headup = 5
headdwn = 3
chd_spd = []

sourcec = np.zeros(nrow) # SOLUTION 0 in advect.pqi will enter as background via the CHD boundary

# Toluene containing in SOLUTION 1 in advect.pqi is the source zone of the contaminant plume
# in the middle stretch of the inflow boundary:
sourcec[13:25] = 1.0

auxiliary = [
    concentration_name, # name for concentration
    rtmf6_sol_number_name # solution number of PHREEQC solution
]

for i in range(nrow):
  chd_spd.append([(0, i, 0), headup,sourcec[i],sourcec[i]])
  chd_spd.append([(0, i, ncol-1), headdwn,sourcec[i],sourcec[i]])

chd = flopy.mf6.ModflowGwfchd(
    gwf,
    maxbound=len(chd_spd),
    stress_period_data=chd_spd,
    save_flows=False,
    auxiliary=auxiliary,
    pname="CHD",
    filename=f"{gwf_name}.chd",
)
oc_gwf = flopy.mf6.ModflowGwfoc(
    gwf,
    head_filerecord=f"{gwf_name}.hds",
    budget_filerecord=f"{gwf_name}.cbb",
    headprintrecord=[("COLUMNS", 10, "WIDTH", 15, "DIGITS", 6, "GENERAL")],
    saverecord=[("HEAD", "ALL"), ("BUDGET", "ALL")],
    printrecord=[("HEAD", "LAST"), ("BUDGET", "LAST")],
)

Transport (GWT)

gwt = flopy.mf6.MFModel(
    sim,
    model_type="gwt6",
    modelname=gwt_name,
    model_nam_file=f"{gwt_name}.nam"
)
#%% Transport solver parameters
imsgwt = flopy.mf6.ModflowIms(
    sim,
    print_option="SUMMARY",
    outer_dvclose=hclose,
    outer_maximum=nouter,
    under_relaxation="NONE",
    inner_maximum=ninner,
    inner_dvclose=hclose,
    rcloserecord=rclose,
    linear_acceleration="BICGSTAB",
    scaling_method="NONE",
    reordering_method="NONE",
    relaxation_factor=relax,
    filename=f"{gwt_name}.ims",
)
sim.register_ims_package(imsgwt, [gwt.name])
gwt_dis = flopy.mf6.ModflowGwtdis(
    gwt,
    length_units=length_units,
    nlay=nlay,
    nrow=nrow,
    ncol=ncol,
    delr=delr,
    delc=delc,
    top = top,
    botm = botm,
    filename=f"{gwt_name}.dis",
    nogrb=True,
)
#%% Transport IC
gwt_ic = flopy.mf6.ModflowGwtic(
    gwt,
    strt=0,  # rtmf6 solution number
    filename=f"{gwt_name}.ic")
#%% Transport SSM
sourcerecarray = ['CHD', 'aux', concentration_name]

ssm = flopy.mf6.ModflowGwtssm(
    gwt,
    sources=sourcerecarray,
    save_flows=True,
    print_flows=True,
    filename=f"{gwt_name}.ssm"
)
adv = flopy.mf6.ModflowGwtadv(
    gwt,
    scheme="UPSTREAM",
)
dispersivity = 0.5
transverse_horizontal_dispersivity = dispersivity * 0.2
transverse_vertical_dispersivity = dispersivity * 0.1

dsp = flopy.mf6.ModflowGwtdsp(
            gwt,
            xt3d_off=True,
            alh=dispersivity,
            ath1=transverse_horizontal_dispersivity,
            atv=transverse_vertical_dispersivity,
            filename=f"{gwt_name}.dsp",
        )
first_order_decay = None
porosity = 0.3

mst = flopy.mf6.ModflowGwtmst(
    gwt,
    porosity=porosity,
    first_order_decay=first_order_decay,
    filename=f"{gwt_name}.mst",
)
oc_gwt = flopy.mf6.ModflowGwtoc(
    gwt,
    budget_filerecord=f"{gwt_name}.cbb",
    concentration_filerecord=f"{gwt_name}.ucn",
    concentrationprintrecord=[
        ("COLUMNS", 10, "WIDTH", 15, "DIGITS", 10, "GENERAL")
    ],
    saverecord=[("CONCENTRATION", "ALL"),
                ("BUDGET", "ALL")
                ],
    printrecord=[("CONCENTRATION", "ALL"),
                 ("BUDGET", "ALL")
                    ],
)
#%% GWF-GWT Exchange
flopy.mf6.ModflowGwfgwt(
    sim,
    exgtype="GWF6-GWT6",
    exgmnamea=gwf_name,
    exgmnameb=gwt_name,
    filename=f"{sim_name}.gwfgwt",
)
package_name = ex10_simple.gwfgwt
filename = ex10_simple.gwfgwt
package_type = gwfgwt
model_or_simulation_package = simulation
simulation_name = ex10_simple
# writing the MF6 files to be used as templates for the RTMF6 input, such as initial conditions
sim.write_simulation()
writing simulation...
  writing simulation name file...
  writing simulation tdis package...
  writing solution package ims_-1...
  writing solution package ims_0...
  writing package ex10_simple.gwfgwt...
  writing model gwf_ex10_simple...
    writing model name file...
    writing package dis...
    writing package npf...
    writing package ic...
    writing package chd...
    writing package oc...
  writing model gwt_ex10_simple...
    writing model name file...
    writing package dis...
    writing package ic...
    writing package ssm...
    writing package adv...
    writing package dsp...
    writing package mst...
    writing package oc...