Adds a streamlit web frontend

.pre-commit-config.yaml

@@ -1,19 +1,14 @@
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: "v0.4.4"
+    rev: v0.15.15
     hooks:
-      - id: ruff
-        args: [--fix, --show-fixes]
-        types_or: [python]
+      - id: ruff-check
+        args: [--fix]
+      - id: ruff-format
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.6.0
+    rev: v6.0.0
     hooks:
       - id: check-yaml
       - id: end-of-file-fixer
       - id: trailing-whitespace
-
-  - repo: https://github.com/psf/black
-    rev: 23.1.0
-    hooks:
-    - id: black

docs/index.rst

@@ -8,7 +8,7 @@ The current implementation has been developed in Python 3 and tested on Windows,
 Installation/Usage:
 *******************
 
-EVo can be used through local installation, either through a CLI or as a library.
+EVo can be used through local installation, either through a CLI, as a library, or with a webapp.
 
 To install locally, EVo must be downloaded from GitHub using
 ::
@@ -19,7 +19,7 @@ into the project directory where you wish to use EVo. EVo must then be locally p
 ::
 
    cd EVO
-   python -m pip install .
+   python -m pip install ".[streamlit]"
 
 From this point, EVo can either be imported into your python scripts as a regular module using
 ::
@@ -37,6 +37,13 @@ Or EVo can be run directly from the terminal from inside the `evo` directory:
    cd EVO/evo
    python dgs.py input/chem.yaml input/env.yaml --output input/output.yaml
 
+Alternatively you can interact with EVo using the webapp interface, by running:
+::
+
+   cd EVO/webapp
+   streamlit run streamlit-app.py
+
+
 .. toctree::
    :maxdepth: 2
    :caption: Contents:

examples/evo_example.ipynb

@@ -24,8 +24,9 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "import pandas as pd\n",
     "import matplotlib.pyplot as plt\n",
+    "import pandas as pd\n",
+    "\n",
     "import evo\n",
     "import evo.plots as evoplots"
    ]
@@ -47,18 +48,20 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "composition = pd.Series({\n",
-    "    \"SIO2\":  47.95,\n",
-    "    \"TIO2\":   1.67,\n",
-    "    \"AL2O3\": 17.32,\n",
-    "    \"FEO\":   10.24,\n",
-    "    \"MNO\":    0.17,\n",
-    "    \"MGO\":    5.76,\n",
-    "    \"CAO\":   10.93,\n",
-    "    \"NA2O\":   3.45,\n",
-    "    \"K2O\":    1.99,\n",
-    "    \"P2O5\":   0.51,\n",
-    "})"
+    "composition = pd.Series(\n",
+    "    {\n",
+    "        \"SIO2\": 47.95,\n",
+    "        \"TIO2\": 1.67,\n",
+    "        \"AL2O3\": 17.32,\n",
+    "        \"FEO\": 10.24,\n",
+    "        \"MNO\": 0.17,\n",
+    "        \"MGO\": 5.76,\n",
+    "        \"CAO\": 10.93,\n",
+    "        \"NA2O\": 3.45,\n",
+    "        \"K2O\": 1.99,\n",
+    "        \"P2O5\": 0.51,\n",
+    "    }\n",
+    ")"
    ]
   },
   {
@@ -90,35 +93,40 @@
    "source": [
     "# Set up fixed model parameters\n",
     "\n",
-    "model = {\"COMPOSITION\": \"basalt\",\n",
-    "        \"FIND_SATURATION\": True,\n",
-    "        \"GAS_SYS\": \"cohs\",\n",
-    "        \"FE_SYSTEM\": True,\n",
-    "        \"FO2_buffer_SET\": True,\n",
-    "        \"FH2_SET\": False,\n",
-    "        \"WTH2O_SET\": True,\n",
-    "        \"WTCO2_SET\": True,\n",
-    "        \"SULFUR_SET\": True}\n",
+    "model = {\n",
+    "    \"COMPOSITION\": \"basalt\",\n",
+    "    \"FIND_SATURATION\": True,\n",
+    "    \"GAS_SYS\": \"cohs\",\n",
+    "    \"FE_SYSTEM\": True,\n",
+    "    \"FO2_buffer_SET\": True,\n",
+    "    \"FH2_SET\": False,\n",
+    "    \"WTH2O_SET\": True,\n",
+    "    \"WTCO2_SET\": True,\n",
+    "    \"SULFUR_SET\": True,\n",
+    "}\n",
     "\n",
     "# Then merge with the input parameters for use with EVo.\n",
     "\n",
     "# Starting conditions\n",
-    "fo2_buffer  = \"FMQ\"  # reference buffer (IW, FMQ or NNO)\n",
-    "dfo2        = 0      # offset from buffer in log units\n",
-    "temp_k      = 1473   # temperature, K\n",
-    "h2o_wt_perc = 2.0    # dissolved H2O in the melt, wt%\n",
-    "co2_wt_perc = 0.15   # dissolved CO2 in the melt, wt%\n",
-    "s_ppm       = 3000   # dissolved S in the melt, ppm\n",
+    "fo2_buffer = \"FMQ\"  # reference buffer (IW, FMQ or NNO)\n",
+    "dfo2 = 0  # offset from buffer in log units\n",
+    "temp_k = 1473  # temperature, K\n",
+    "h2o_wt_perc = 2.0  # dissolved H2O in the melt, wt%\n",
+    "co2_wt_perc = 0.15  # dissolved CO2 in the melt, wt%\n",
+    "s_ppm = 3000  # dissolved S in the melt, ppm\n",
     "\n",
-    "env = pd.Series(model | {\n",
-    "    'FO2_buffer': fo2_buffer,\n",
-    "    'FO2_buffer_START': dfo2,\n",
-    "    'T_START': temp_k,\n",
-    "    # Volatile inputs as melt wt fractions (EVo uses wt fraction internally)\n",
-    "    'WTH2O_START': h2o_wt_perc / 100,\n",
-    "    'WTCO2_START': co2_wt_perc / 100,\n",
-    "    'SULFUR_START': s_ppm / 1e6\n",
-    "})"
+    "env = pd.Series(\n",
+    "    model\n",
+    "    | {\n",
+    "        \"FO2_buffer\": fo2_buffer,\n",
+    "        \"FO2_buffer_START\": dfo2,\n",
+    "        \"T_START\": temp_k,\n",
+    "        # Volatile inputs as melt wt fractions (EVo uses wt fraction internally)\n",
+    "        \"WTH2O_START\": h2o_wt_perc / 100,\n",
+    "        \"WTCO2_START\": co2_wt_perc / 100,\n",
+    "        \"SULFUR_START\": s_ppm / 1e6,\n",
+    "    }\n",
+    ")"
    ]
   },
   {
@@ -177,7 +185,20 @@
    "outputs": [],
    "source": [
     "# Pressure, gas fraction, major gas species, and melt residuals\n",
-    "df[[\"P\", \"Gas_wt\", \"Exsol_vol%\", \"mH2O\", \"mCO2\", \"mSO2\", \"mH2S\", \"H2O_melt\", \"CO2_melt\", \"Stot_melt\"]]"
+    "df[\n",
+    "    [\n",
+    "        \"P\",\n",
+    "        \"Gas_wt\",\n",
+    "        \"Exsol_vol%\",\n",
+    "        \"mH2O\",\n",
+    "        \"mCO2\",\n",
+    "        \"mSO2\",\n",
+    "        \"mH2S\",\n",
+    "        \"H2O_melt\",\n",
+    "        \"CO2_melt\",\n",
+    "        \"Stot_melt\",\n",
+    "    ]\n",
+    "]"
    ]
   },
   {

pyproject.toml

@@ -33,6 +33,7 @@ dependencies = ["numpy>=1.21.0",
 
 [project.optional-dependencies]
 dev = ["ruff", "pre-commit"]
+web = ["streamlit"]
 test = ["pytest"]
 docs = ["sphinx==5.3.0", "sphinx_rtd_theme"]
 

src/evo/__init__.py

@@ -1,9 +1,11 @@
 """
 EVo
+
 A Python model for volcanic degassing, using the equilibrium constants and mass balance
 method.
 """
 
-from evo.dgs import run_evo as run_evo
+from evo.dgs import run_evo
+from evo.multirun import multirun
 
-__all__ = ["run_evo"]
+__all__ = ["multirun", "run_evo"]

src/evo/dgs_classes.py

@@ -752,9 +752,8 @@ def __init__(self, run, sys, melt, mol):
         self.melt = melt
         self.delG = 0  # Gibbs Free energy of formation
         self.Y = 0  # Fugacity coefficient
-        self.y_constants = (
-            {}
-        )  # Stores any constants needed for the activity coefficient calculation
+        # Store constants needed for the activity coefficient calculation
+        self.y_constants = {}
 
     def get_G(self, T):
         """
@@ -1256,11 +1255,11 @@ def melt_composition(self, gas, mols):
         elif self.run.GAS_SYS == "COH":
             H2O, O2, H2, CO, CO2, CH4 = mols
         elif self.run.GAS_SYS == "SOH":
-            H2O, O2, H2, S2, SO2, H2S = mols
+            H2O, O2, H2, S2 = mols[:4]
         elif self.run.GAS_SYS == "COHS":
-            H2O, O2, H2, CO, CO2, CH4, S2, SO2, H2S = mols
+            H2O, O2, H2, CO, CO2, CH4, S2 = mols[:7]
         elif self.run.GAS_SYS == "COHSN":
-            H2O, O2, H2, CO, CO2, CH4, S2, SO2, H2S, N2 = mols
+            H2O, O2, H2, CO, CO2, CH4, S2 = mols[:7]
 
         self.h2o.append(
             sl.h2o_melt(gas.mH2O[-1], H2O, self.sys.P, name=self.sys.run.H2O_MODEL)
@@ -1483,9 +1482,7 @@ def __init__(self, sys):
         self.mS2 = []
         self.mN2 = []
         self.atomicM = {}
-        self.wt = (
-            {}
-        )  # Temporary store for the results of converting mole frac to weight frac
+        self.wt = {}  # Store for the results of converting mole frac to weight frac
         self.Wt = {}  # Store of weight fractions at each pressure step
         self.f = {}  # Store the fugacity of a species at each step.
         self.M = []  # Stores the mean molecular weight of the gas phase
@@ -1549,7 +1546,7 @@ def get_WgT(self, melt, mols):
             ) * sum(mjMj)
 
         elif self.sys.run.GAS_SYS == "SOH":
-            H2O, O2, H2, S2, SO2, H2S = mols
+            H2O, O2, H2 = mols[:3]
             lst = {
                 "o2": self.mO2[-1],
                 "h2": self.mH2[-1],
@@ -1581,7 +1578,7 @@ def get_WgT(self, melt, mols):
             ) * sum(mjMj)
 
         elif self.sys.run.GAS_SYS == "COHS":
-            H2O, O2, H2, CO, CO2, CH4, S2, SO2, H2S = mols
+            H2O, O2, H2, CO, CO2, CH4 = mols[:6]
             lst = {
                 "o2": self.mO2[-1],
                 "h2": self.mH2[-1],
@@ -1624,7 +1621,7 @@ def get_WgT(self, melt, mols):
             ) * sum(mjMj)
 
         elif self.sys.run.GAS_SYS == "COHSN":
-            H2O, O2, H2, CO, CO2, CH4, S2, SO2, H2S, N2 = mols
+            H2O, O2, H2, CO, CO2, CH4 = mols[:6]
             lst = {
                 "o2": self.mO2[-1],
                 "h2": self.mH2[-1],

src/evo/fixed_weights.py

@@ -212,23 +212,23 @@ def sat_pressure(run, sys, gas, melt, mols):
         sys.atomicM["h"] = run.ATOMIC_H / 1e6
 
     elif run.GAS_SYS == "COH":
-        H2O, O2, H2, CO, CO2, CH4 = mols
+        H2O, O2, H2, CO, CO2, _ = mols
         sys.atomicM["c"] = run.ATOMIC_C / 1e6
         sys.atomicM["h"] = run.ATOMIC_H / 1e6
 
     elif run.GAS_SYS == "SOH":
-        H2O, O2, H2, S2, SO2, H2S = mols
+        H2O, O2, H2, _, _, _ = mols
         sys.atomicM["h"] = run.ATOMIC_H / 1e6
         sys.atomicM["s"] = run.ATOMIC_S / 1e6
 
     elif run.GAS_SYS == "COHS":
-        H2O, O2, H2, CO, CO2, CH4, S2, SO2, H2S = mols
+        H2O, O2, H2, CO, CO2, _, _, _, _ = mols
         sys.atomicM["c"] = run.ATOMIC_C / 1e6
         sys.atomicM["h"] = run.ATOMIC_H / 1e6
         sys.atomicM["s"] = run.ATOMIC_S / 1e6
 
     elif run.GAS_SYS == "COHSN":
-        H2O, O2, H2, CO, CO2, CH4, S2, SO2, H2S, N2 = mols
+        H2O, O2, H2, CO, CO2, _, _, _, _, _ = mols
         sys.atomicM["c"] = run.ATOMIC_C / 1e6
         sys.atomicM["h"] = run.ATOMIC_H / 1e6
         sys.atomicM["n"] = run.ATOMIC_N / 1e6
@@ -388,7 +388,7 @@ def fixed_weights_oh(guesses: list[float]):
         gamma = sg.find_Y(P_sat, sys.T, sys.SC)[:10]
         fugacities = get_f(P_sat, melt_h2o, melt_co2, melt_s, melt_n, sys, melt, gamma)
 
-        h2o_y, o2_y, h2_y, co_y, co2_y, ch4_y, s2_y, so2_y, h2s_y, n2_y = gamma
+        h2o_y, o2_y, h2_y = gamma[:3]
         O2.Y = o2_y
 
         mH2O, mO2, mH2 = get_molfrac(P_sat, fugacities, gamma)
@@ -448,7 +448,7 @@ def fixed_weights_coh(guesses: list[float]):
         gamma = sg.find_Y(P_sat, sys.T, sys.SC)[:10]
         fugacities = get_f(P_sat, melt_h2o, melt_co2, melt_s, melt_n, sys, melt, gamma)
 
-        h2o_y, o2_y, h2_y, co_y, co2_y, ch4_y, s2_y, so2_y, h2s_y, n2_y = gamma
+        h2o_y, o2_y, h2_y, co_y, co2_y, ch4_y = gamma[:6]
         O2.Y = o2_y
 
         mH2O, mO2, mH2, mCO, mCO2, mCH4 = get_molfrac(P_sat, fugacities, gamma)
@@ -548,7 +548,7 @@ def fixed_weights_soh(guesses: list[float]):
         gamma = sg.find_Y(P_sat, sys.T, sys.SC)[:10]
         fugacities = get_f(P_sat, melt_h2o, melt_co2, melt_s, melt_n, sys, melt, gamma)
 
-        h2o_y, o2_y, h2_y, co_y, co2_y, ch4_y, s2_y, so2_y, h2s_y, n2_y = gamma
+        h2o_y, o2_y, h2_y, _, _, _, s2_y, _, _, _ = gamma
         O2.Y = o2_y
 
         mH2O, mO2, mH2, mS2, mSO2, mH2S = get_molfrac(P_sat, fugacities, gamma)
@@ -629,7 +629,7 @@ def fixed_weights_cohs(guesses: list[float]):
         gamma = sg.find_Y(P_sat, sys.T, sys.SC)[:10]
         fugacities = get_f(P_sat, melt_h2o, melt_co2, melt_s, melt_n, sys, melt, gamma)
 
-        h2o_y, o2_y, h2_y, co_y, co2_y, ch4_y, s2_y, so2_y, h2s_y, n2_y = gamma
+        h2o_y, o2_y, h2_y, co_y, co2_y, ch4_y, s2_y = gamma[:7]
         O2.Y = gamma[1]
 
         mH2O, mO2, mH2, mCO, mCO2, mCH4, mS2, mSO2, mH2S = get_molfrac(
@@ -768,7 +768,7 @@ def fixed_weights_cohsn(guesses: list[float]):
         gamma = sg.find_Y(P_sat, sys.T, sys.SC)[:10]
         fugacities = get_f(P_sat, melt_h2o, melt_co2, melt_s, melt_n, sys, melt, gamma)
 
-        h2o_y, o2_y, h2_y, co_y, co2_y, ch4_y, s2_y, so2_y, h2s_y, n2_y = gamma
+        h2o_y, o2_y, h2_y, co_y, co2_y, ch4_y, s2_y = gamma[:7]
         O2.Y = o2_y
 
         mH2O, mO2, mH2, mCO, mCO2, mCH4, mS2, mSO2, mH2S, mN2 = get_molfrac(
@@ -1139,7 +1139,7 @@ def fixed_weights_cohsn(guesses: list[float]):
         values = [mH2O, mO2, mH2, mCO, mCO2, mCH4, mS2, mSO2, mH2S, mN2]
 
     # add gas speciation to lists to act as initial guess for first 'proper' P step
-    for ls, val in zip(lists, values):
+    for ls, val in zip(lists, values, strict=False):
         ls.append(val)
 
     for ls in empty_list:

src/evo/init_cons.py

@@ -45,13 +45,13 @@ def get_inputs(sys, run, melt, gas, mols) -> tuple[float, ...]:
     """
 
     if run.GAS_SYS == "COH":
-        H2O, O2, H2, CO, CO2, CH4 = mols
+        H2O, O2, H2, _, CO2, _ = mols
     elif run.GAS_SYS == "SOH":
-        H2O, O2, H2, S2, SO2, H2S = mols
+        H2O, O2, H2, S2 = mols[:4]
     elif run.GAS_SYS == "COHS":
-        H2O, O2, H2, CO, CO2, CH4, S2, SO2, H2S = mols
+        H2O, O2, H2, _, CO2, _, S2 = mols[:7]
     elif run.GAS_SYS == "COHSN":
-        H2O, O2, H2, CO, CO2, CH4, S2, SO2, H2S, N2 = mols
+        H2O, O2, H2, _, CO2, _, S2 = mols[:7]
 
     if run.FH2_SET is True:
         mH2 = run.FH2_START / (H2.Y * sys.P)
@@ -180,9 +180,7 @@ def get_inputs(sys, run, melt, gas, mols) -> tuple[float, ...]:
                     )
                     graph_melt = (
                         (run.WTCO2_START - co2_melt) / cnst.m["co2"]
-                    ) * cnst.m[
-                        "c"
-                    ]  # wt frac graphite in melt
+                    ) * cnst.m["c"]  # wt frac graphite in melt
                     melt.graphite_sat = True
                     melt.graph_current = graph_melt / cnst.m["c"]
                     run.WTCO2_START = co2_melt