Multiphasefield solver

.gitignore

@@ -161,4 +161,8 @@ cython_debug/
 #  option (not recommended) you can uncomment the following to ignore the entire idea folder.
 #.idea/
 
-docs/_autosummary/
+docs/_autosummary/
+AGENTS.md
+.codex/
+.github/agents/
+.vscode/

docs/notebooks/03-ODE-prototyping.ipynb

@@ -81,8 +81,8 @@
     "    \n",
     "    def __post_init__(self):\n",
     "        \"\"\"Precompute factors required by the spectral solver.\"\"\"\n",
-    "        k_squared = self.vg.rfft_k_squared()\n",
-    "        self._fourier_symbol = - max(self.D_A, self.D_B) * k_squared\n",
+    "        self.initialize_boundary_conditions()\n",
+    "        self._fourier_symbol = - max(self.D_A, self.D_B) * self.k_squared()\n",
     "        if self.interaction is None:\n",
     "            self.interaction = lambda u, lib=None: u[0] * u[1]**2\n",
     "    \n",
@@ -93,13 +93,6 @@
     "    @property\n",
     "    def fourier_symbol(self):\n",
     "        return self._fourier_symbol\n",
-    "    \n",
-    "    @property\n",
-    "    def bc_type(self):\n",
-    "        return 'periodic'\n",
-    "\n",
-    "    def pad_bc(self, u):\n",
-    "        return self.vg.bc.pad_periodic(u)\n",
     "\n",
     "    def _eval_interaction(self, u, lib):\n",
     "        \"\"\"Evaluate interaction term\"\"\"\n",
@@ -298,9 +291,9 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Wall time: 39.9939 s after 10000 iterations (0.004 s/iter)\n",
-      "GPU-RAM (nvidia-smi)  current: 167 MB (167.0 MB max)\n",
-      "GPU-RAM (torch)       current: 19.34 MB (59.22 MB max, 70.00 MB reserved)\n"
+      "Wall time: 38.3455 s after 10000 iterations (0.0038 s/iter)\n",
+      "GPU-RAM (nvidia-smi)  current: 434 MB (434.0 MB max)\n",
+      "GPU-RAM (torch)       current: 16.26 MB (47.74 MB max, 66.00 MB reserved)\n"
      ]
     }
    ],
@@ -368,9 +361,9 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Wall time: 36.9271 s after 10000 iterations (0.0037 s/iter)\n",
-      "GPU-RAM (nvidia-smi)  current: 167 MB (167.0 MB max)\n",
-      "GPU-RAM (torch)       current: 19.35 MB (45.52 MB max, 70.00 MB reserved)\n"
+      "Wall time: 37.7972 s after 10000 iterations (0.0038 s/iter)\n",
+      "GPU-RAM (nvidia-smi)  current: 434 MB (434.0 MB max)\n",
+      "GPU-RAM (torch)       current: 16.27 MB (47.75 MB max, 66.00 MB reserved)\n"
      ]
     }
    ],

docs/notebooks/10-appendix-convergence-testing.ipynb

@@ -398,7 +398,7 @@
     }
    ],
    "source": [
-    "from evoxels.problem_definition import AllenCahnEquation\n",
+    "from evoxels.problem_definition import TwoPhaseAllenCahn\n",
     "from evoxels.utils import rhs_convergence_test\n",
     "import sympy as sp\n",
     "import sympy.vector as spv\n",
@@ -409,7 +409,7 @@
     "                     * (CS.z**2/2 - CS.z**3/3)\n",
     "\n",
     "dx, errors, slope, order = rhs_convergence_test(\n",
-    "    ODE_class      = AllenCahnEquation,\n",
+    "    ODE_class      = TwoPhaseAllenCahn,\n",
     "    problem_kwargs = {'eps': 3.0, 'curvature': 0.5},\n",
     "    test_function  = test_fun,\n",
     "    convention     = 'cell_center',\n",
@@ -518,7 +518,7 @@
     "results1 = mms_convergence_test(\n",
     "    ODE_class       = ReactionDiffusion,\n",
     "    timestepper_cls = PseudoSpectralIMEX,\n",
-    "    problem_kwargs  = {\"D\": 1.0, \"BC_type\": 'periodic'},\n",
+    "    problem_kwargs  = {\"D\": 1.0},\n",
     "    test_function   = test_funs_rd,\n",
     "    mode            = 'spatial',\n",
     "    t_powers        = [8,9,10,11,12,13,14,15],\n",
@@ -527,7 +527,7 @@
     "results2 = mms_convergence_test(\n",
     "    ODE_class       = ReactionDiffusion,\n",
     "    timestepper_cls = ForwardEuler,\n",
-    "    problem_kwargs  = {\"D\": 1.0, \"BC_type\": 'periodic'},\n",
+    "    problem_kwargs  = {\"D\": 1.0},\n",
     "    test_function   = test_funs_rd,\n",
     "    mode            = 'spatial',\n",
     "    t_powers        = [8,9,10,11,12,13,14,15],\n",
@@ -536,7 +536,7 @@
     "results3 = mms_convergence_test(\n",
     "    ODE_class       = ReactionDiffusion,\n",
     "    timestepper_cls = PseudoSpectralIMEX,\n",
-    "    problem_kwargs  = {\"D\": 1.0, \"BC_type\": 'periodic'},\n",
+    "    problem_kwargs  = {\"D\": 1.0},\n",
     "    test_function   = test_funs_rd,\n",
     "    mode            = 'temporal',\n",
     "    t_powers        = [8,9,10,11,12,13,14,15],\n",
@@ -545,7 +545,7 @@
     "results4 = mms_convergence_test(\n",
     "    ODE_class       = ReactionDiffusion,\n",
     "    timestepper_cls = ForwardEuler,\n",
-    "    problem_kwargs  = {\"D\": 1.0, \"BC_type\": 'periodic'},\n",
+    "    problem_kwargs  = {\"D\": 1.0},\n",
     "    test_function   = test_funs_rd,\n",
     "    mode            = 'temporal',\n",
     "    t_powers        = [8,9,10,11,12,13,14,15],\n",
@@ -557,7 +557,7 @@
    "id": "6e050c23",
    "metadata": {},
    "source": [
-    "Helper function from utils to visualize the resulting error landscapes as a function od dt and dx. If the solver exits with NaN error, the L2 norm is set to Nan as well. "
+    "Helper function from utils to visualize the resulting error landscapes as a function of dt and dx. If the solver exits with NaN error, the L2 norm is set to Nan as well. "
    ]
   },
   {
@@ -593,7 +593,7 @@
    "id": "c33093a9",
    "metadata": {},
    "source": [
-    "Exmple with coupled reaction diffusion equation"
+    "Example with coupled reaction diffusion equation"
    ]
   },
   {
@@ -628,7 +628,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 11,
    "id": "3143743d",
    "metadata": {},
    "outputs": [

evoxels/precompiled_solvers/allen_cahn.py

@@ -1,6 +1,6 @@
-from ..problem_definition import AllenCahnEquation
+from ..problem_definition import TwoPhaseAllenCahn
 from ..solvers import TimeDependentSolver
-from ..timesteppers import ForwardEuler
+from ..timesteppers import RungeKutta4
 from typing import Callable
 
 def run_allen_cahn_solver(
@@ -9,7 +9,7 @@ def run_allen_cahn_solver(
     backend: str,
     jit: bool = True,
     device: str = "cuda",
-    time_increment: float = 0.1,
+    time_increment: float = 0.5,
     frames: int = 10,
     max_iters: int = 100,
     eps: float = 2.0,
@@ -23,14 +23,14 @@ def run_allen_cahn_solver(
     plot_bounds = None,
 ):
     """
-    Solves time-dependent Allen-Cahn problem with ForwardEuler timestepper.
+    Solves time-dependent Allen-Cahn problem with RungeKutta4 timestepper.
     """
     solver = TimeDependentSolver(
         voxelfields,
         fieldnames,
         backend,
-        problem_cls = AllenCahnEquation,
-        timestepper_cls = ForwardEuler,
+        problem_cls = TwoPhaseAllenCahn,
+        timestepper_cls = RungeKutta4,
         device=device,
     )
     solver.solve(