Merge pull request #154 from bluescarni/pr/heyoka_updates

heyoka updates

.github/workflows/gh_actions_ci.yml

@@ -123,7 +123,7 @@ jobs:
       - name: Build
         shell: pwsh
         run: |
-          conda install -y python=3.10 git pybind11 numpy cmake 'llvmdev=14.*' tbb-devel tbb astroquery boost-cpp fmt spdlog sleef sympy cloudpickle zlib libzlib 'mppp=1.*' numba
+          conda install -y python=3.10 git pybind11 numpy cmake 'llvmdev=14.*' tbb-devel tbb astroquery libboost-devel fmt spdlog sleef sympy cloudpickle zlib libzlib 'mppp=1.*' numba
           git clone --depth 1 https://github.com/bluescarni/heyoka.git heyoka_cpp
           cd heyoka_cpp
           mkdir build

doc/breaking_changes.rst

@@ -3,6 +3,27 @@
 Breaking changes
 ================
 
+.. _bchanges_4_0_0:
+
+4.0.0
+-----
+
+heyoka.py 4 includes several backwards-incompatible changes.
+
+API/behaviour changes
+~~~~~~~~~~~~~~~~~~~~~
+
+``propagate_grid()``
+^^^^^^^^^^^^^^^^^^^^
+
+The ``propagate_grid()`` methods of the adaptive integrators now require the first element of the
+time grid to be equal to the current integrator time. Previously, in case of a difference between the
+integrator time and the first grid point, heyoka.py would propagate the state of the system up to the
+first grid point with ``propagate_until()``.
+
+If you want to recover the previous behaviour, you will have to invoke manually ``propagate_until(grid[0])``
+before invoking ``propagate_grid()``.
+
 .. _bchanges_1_0_0:
 
 1.0.0

doc/changelog.rst

@@ -9,6 +9,11 @@ Changelog
 Changes
 ~~~~~~~
 
+- **BREAKING**: the ``propagate_grid()`` methods of the
+  adaptive integrators now require the first element of the
+  time grid to be equal to the current integrator time
+  (`#154 <https://github.com/bluescarni/heyoka.py/pull/154>`__).
+  This is a :ref:`breaking change <bchanges_4_0_0>`.
 - The binary wheels are now built on top of ``manylinux2014``
   (`#153 <https://github.com/bluescarni/heyoka.py/pull/153>`__).
 - heyoka.py now requires C++20 when building from source

doc/notebooks/The adaptive integrator.ipynb

@@ -47,6 +47,7 @@
     {
      "data": {
       "text/plain": [
+       "C++ datatype            : double\n",
        "Tolerance               : 2.220446049250313e-16\n",
        "High accuracy           : false\n",
        "Compact mode            : false\n",
@@ -149,6 +150,7 @@
     {
      "data": {
       "text/plain": [
+       "C++ datatype            : double\n",
        "Tolerance               : 2.220446049250313e-16\n",
        "High accuracy           : false\n",
        "Compact mode            : false\n",
@@ -438,6 +440,7 @@
       "Num. of steps: 97\n",
       "Current time : 0.0\n",
       "\n",
+      "C++ datatype            : double\n",
       "Tolerance               : 2.220446049250313e-16\n",
       "High accuracy           : false\n",
       "Compact mode            : false\n",
@@ -592,10 +595,11 @@
      "data": {
       "text/plain": [
        "(<taylor_outcome.time_limit: -4294967299>,\n",
-       " 0.20291845444801257,\n",
-       " 0.216140019757225,\n",
+       " 0.2021425243240425,\n",
+       " 0.21605277478009474,\n",
        " 5,\n",
-       " array([[ 0.05003035, -0.024398  ],\n",
+       " array([[ 0.05      ,  0.025     ],\n",
+       "        [ 0.05003035, -0.024398  ],\n",
        "        [ 0.04519961, -0.07142727],\n",
        "        [ 0.03597685, -0.11152037],\n",
        "        [ 0.02325783, -0.14078016],\n",
@@ -619,7 +623,7 @@
     "\n",
     "# Propagate over a time grid from 0 to 1\n",
     "# at regular intervals.\n",
-    "out = ta.propagate_grid(grid = [.1, .2, .3, .4, .5, .6, .7, .8, .9, 1.])\n",
+    "out = ta.propagate_grid(grid = [0., .1, .2, .3, .4, .5, .6, .7, .8, .9, 1.])\n",
     "out"
    ]
   },
@@ -656,8 +660,8 @@
     }
    ],
    "source": [
-    "# Print the state at t = 0.4 (index 3 in the time grid).\n",
-    "print(\"State at t = 0.4: {}\".format(out[4][3]))"
+    "# Print the state at t = 0.4 (index 4 in the time grid).\n",
+    "print(\"State at t = 0.4: {}\".format(out[4][4]))"
    ]
   },
   {
@@ -667,7 +671,17 @@
    "source": [
     "As you can see from the screen output above (where we printed the ``out`` variable), the use of ``propagate_grid()`` resulted in 5 integration timesteps being taken. Had we used ``propagate_until()``, we would have needed 10 integration timesteps to obtain the same result.\n",
     "\n",
-    "There are no special requirements on the time values in the grid (apart from the fact that they must be finite and ordered monotonically).\n",
+    "There are a few requirements on the time values in the grid:\n",
+    "\n",
+    "- they must all be finite,\n",
+    "- they must be ordered monotonically,\n",
+    "- the first value in the grid must be equal to the current\n",
+    "  time of the integrator.\n",
+    "\n",
+    "```{versionchanged} 4.0.0\n",
+    "\n",
+    "The requirement on the first value of the time grid.\n",
+    "```\n",
     "\n",
     "The ``propagate_grid()`` method\n",
     "can be invoked with additional optional keyword arguments:\n",
@@ -713,6 +727,7 @@
     "    \n",
     "    return True\n",
     "\n",
+    "ta.propagate_until(1.1)\n",
     "ta.propagate_grid(grid = [1.1, 1.2, 1.3, 1.4, 1.5, 1.6, 1.7, 1.8, 1.9, 2.],\n",
     "                  max_delta_t = .1, callback = cb);"
    ]
@@ -758,6 +773,7 @@
     "    def pre_hook(self, ta):\n",
     "        print(\"pre_hook() invoked!\")\n",
     "\n",
+    "ta.propagate_until(1.1)\n",
     "ta.propagate_grid(grid = [1.1, 1.2, 1.3, 1.4, 1.5, 1.6, 1.7, 1.8, 1.9, 2.],\n",
     "                  max_delta_t = .1, callback = cb());"
    ]
@@ -779,7 +795,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.6"
+   "version": "3.10.13"
   }
  },
  "nbformat": 4,

heyoka/_test_batch_integrator.py

@@ -710,8 +710,12 @@ def test_propagate_grid(self):
                 dtype=fp_t,
             )
 
+            ta.propagate_until(grid[0,:])
             bres = ta.propagate_grid(grid)
 
+            for idx, cur_ta in enumerate(tas):
+                cur_ta.propagate_until(grid[0, idx]),
+
             sres = [
                 tas[0].propagate_grid(grid[:, 0]),
                 tas[1].propagate_grid(grid[:, 1]),
@@ -740,12 +744,14 @@ def test_propagate_grid(self):
             ta.set_time(fp_t(0.0))
             ta.state[:] = [x_ic, v_ic]
 
+            ta.propagate_until(grid[0,:])
             bres = ta.propagate_grid(grid, max_delta_t=[fp_t(1e-3)] * 4)
             res = deepcopy(ta.propagate_res)
 
             ta.set_time(fp_t(0.0))
             ta.state[:] = [x_ic, v_ic]
 
+            ta.propagate_until(grid[0,:])
             bres2 = ta.propagate_grid(grid, max_delta_t=fp_t(1e-3))
 
             self.assertTrue(np.all(bres == bres2))
@@ -762,6 +768,7 @@ def cb(ta):
                 return True
 
             ta.set_time(fp_t(0.0))
+            ta.propagate_until(grid[0,:])
             ta.propagate_grid(grid, callback=cb)
 
             self.assertTrue(ta.counter > 0)
@@ -777,6 +784,7 @@ def __call__(_, ta):
             cb_inst.orig_id = id(cb_inst)
 
             ta.set_time(fp_t(0.0))
+            ta.propagate_until(grid[0,:])
             ta.propagate_grid(grid, callback=cb_inst)
 
             # Test with a non-callable callback.
@@ -797,6 +805,7 @@ def __call__(self, ta):
             with self.assertRaises(TypeError) as cm:
                 ta.set_time(fp_t(0.0))
                 ta.state[:] = [x_ic, v_ic]
+                ta.propagate_until(grid[0,:])
                 ta.propagate_grid(grid, callback=broken_cb())
             self.assertTrue(
                 "The call operator of a step callback is expected to return a boolean, but a value of type"
@@ -813,6 +822,7 @@ def pre_hook(self, ta):
 
             ta.set_time(fp_t(0.0))
             ta.state[:] = [x_ic, v_ic]
+            ta.propagate_until(grid[0,:])
             ta.propagate_grid(grid, callback=cb_hook())
             self.assertTrue(ta.foo)
             delattr(ta, "foo")

heyoka/_test_model.py

@@ -218,7 +218,7 @@ def test_pendulum(self):
         self.assertEqual(dyn[1][0], v)
         self.assertEqual(dyn[1][1], -2.0 * sin(x))
 
-        dyn = model.pendulum(gconst=4.0, l=2.0)
+        dyn = model.pendulum(gconst=4.0, length=2.0)
 
         self.assertEqual(dyn[0][0], x)
         self.assertEqual(dyn[0][1], v)
@@ -241,7 +241,7 @@ def test_pendulum(self):
             ),
         )
 
-        en = model.pendulum_energy(l=2.0, gconst=4.0)
+        en = model.pendulum_energy(length=2.0, gconst=4.0)
 
         self.assertEqual(
             en,

heyoka/cfunc.cpp

@@ -40,6 +40,7 @@
 #include <Python.h>
 
 #include <heyoka/expression.hpp>
+#include <heyoka/kw.hpp>
 #include <heyoka/llvm_state.hpp>
 #include <heyoka/variable.hpp>
 

heyoka/expose_batch_integrators.cpp

@@ -26,6 +26,7 @@
 #include <pybind11/stl.h>
 
 #include <heyoka/expression.hpp>
+#include <heyoka/kw.hpp>
 #include <heyoka/llvm_state.hpp>
 #include <heyoka/step_callback.hpp>
 #include <heyoka/taylor.hpp>

heyoka/expose_expression.cpp

@@ -33,6 +33,7 @@
 #include <pybind11/stl.h>
 
 #include <heyoka/expression.hpp>
+#include <heyoka/kw.hpp>
 #include <heyoka/math.hpp>
 
 #if defined(HEYOKA_HAVE_REAL128)

heyoka/expose_models.cpp

@@ -88,7 +88,7 @@ auto pendulum_impl(const Op &op, const V &gconst, const V &l)
     const auto gval = ex_from_variant(gconst);
     const auto lval = ex_from_variant(l);
 
-    return op(hy::kw::gconst = gval, hy::kw::l = lval);
+    return op(hy::kw::gconst = gval, hy::kw::length = lval);
 }
 
 // Common logic to expose rotating rf helpers.
@@ -260,13 +260,13 @@ void expose_models(py::module_ &m)
     m.def(
         "_model_pendulum",
         [](const vex_t &gconst, const vex_t &l) { return detail::pendulum_impl(hy::model::pendulum, gconst, l); },
-        "gconst"_a.noconvert() = 1., "l"_a.noconvert() = 1.);
+        "gconst"_a.noconvert() = 1., "length"_a.noconvert() = 1.);
     m.def(
         "_model_pendulum_energy",
         [](const vex_t &gconst, const vex_t &l) {
             return detail::pendulum_impl(hy::model::pendulum_energy, gconst, l);
         },
-        "gconst"_a.noconvert() = 1., "l"_a.noconvert() = 1.);
+        "gconst"_a.noconvert() = 1., "length"_a.noconvert() = 1.);
 
     // Fixed centres.
     m.def(

heyoka/taylor_add_jet.cpp

@@ -26,6 +26,7 @@
 #include <Python.h>
 
 #include <heyoka/expression.hpp>
+#include <heyoka/kw.hpp>
 #include <heyoka/llvm_state.hpp>
 #include <heyoka/taylor.hpp>
 

heyoka/taylor_expose_events.cpp

@@ -41,6 +41,7 @@
 #endif
 
 #include <heyoka/callable.hpp>
+#include <heyoka/kw.hpp>
 #include <heyoka/s11n.hpp>
 #include <heyoka/taylor.hpp>
 

heyoka/taylor_expose_integrator.cpp

@@ -44,6 +44,7 @@
 #endif
 
 #include <heyoka/expression.hpp>
+#include <heyoka/kw.hpp>
 #include <heyoka/llvm_state.hpp>
 #include <heyoka/step_callback.hpp>
 #include <heyoka/taylor.hpp>

tools/circleci_conda_heyoka_head_310.sh

@@ -14,7 +14,7 @@ wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge
 export deps_dir=$HOME/local
 export PATH="$HOME/miniforge/bin:$PATH"
 bash miniforge.sh -b -p $HOME/miniforge
-mamba create -y -q -p $deps_dir python=3.10 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb astroquery boost-cpp 'mppp>=0.27' sleef fmt spdlog myst-nb matplotlib sympy scipy pykep cloudpickle 'sphinx=6.*' 'sphinx-book-theme=1.*'
+mamba create -y -q -p $deps_dir python=3.10 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb astroquery libboost-devel 'mppp>=0.27' sleef fmt spdlog myst-nb matplotlib sympy scipy pykep cloudpickle 'sphinx=6.*' 'sphinx-book-theme=1.*'
 source activate $deps_dir
 
 export HEYOKA_PY_PROJECT_DIR=`pwd`

tools/circleci_conda_heyoka_head_312.sh

@@ -14,7 +14,7 @@ wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge
 export deps_dir=$HOME/local
 export PATH="$HOME/miniforge/bin:$PATH"
 bash miniforge.sh -b -p $HOME/miniforge
-mamba create -y -q -p $deps_dir python=3.12 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb boost-cpp 'mppp>=0.27' sleef fmt spdlog sympy cloudpickle
+mamba create -y -q -p $deps_dir python=3.12 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb libboost-devel 'mppp>=0.27' sleef fmt spdlog sympy cloudpickle
 source activate $deps_dir
 
 # Checkout, build and install heyoka's HEAD.

tools/circleci_conda_heyoka_head_39.sh

@@ -14,7 +14,7 @@ wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge
 export deps_dir=$HOME/local
 export PATH="$HOME/miniforge/bin:$PATH"
 bash miniforge.sh -b -p $HOME/miniforge
-mamba create -y -q -p $deps_dir python=3.9 c-compiler cxx-compiler git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb astroquery boost-cpp 'mppp>=0.27' sleef fmt spdlog myst-nb matplotlib sympy scipy pykep cloudpickle 'sphinx=6.*' 'sphinx-book-theme=1.*'
+mamba create -y -q -p $deps_dir python=3.9 c-compiler cxx-compiler git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb astroquery libboost-devel 'mppp>=0.27' sleef fmt spdlog myst-nb matplotlib sympy scipy pykep cloudpickle 'sphinx=6.*' 'sphinx-book-theme=1.*'
 source activate $deps_dir
 
 export HEYOKA_PY_PROJECT_DIR=`pwd`

tools/circleci_conda_heyoka_head_release_310.sh

@@ -14,7 +14,7 @@ wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge
 export deps_dir=$HOME/local
 export PATH="$HOME/miniforge/bin:$PATH"
 bash miniforge.sh -b -p $HOME/miniforge
-mamba create -y -q -p $deps_dir python=3.10 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb astroquery boost-cpp 'mppp>=0.27' sleef fmt spdlog myst-nb matplotlib sympy scipy pykep cloudpickle 'sphinx=6.*' 'sphinx-book-theme=1.*'
+mamba create -y -q -p $deps_dir python=3.10 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb astroquery libboost-devel 'mppp>=0.27' sleef fmt spdlog myst-nb matplotlib sympy scipy pykep cloudpickle 'sphinx=6.*' 'sphinx-book-theme=1.*'
 source activate $deps_dir
 
 export HEYOKA_PY_PROJECT_DIR=`pwd`

tools/circleci_ubuntu_arm64.sh

@@ -14,7 +14,7 @@ wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge
 export deps_dir=$HOME/local
 export PATH="$HOME/miniforge/bin:$PATH"
 bash miniforge.sh -b -p $HOME/miniforge
-mamba create -y -q -p $deps_dir cxx-compiler c-compiler cmake llvmdev tbb-devel tbb astroquery boost-cpp 'mppp>=0.27' sleef fmt spdlog python=3.10 pybind11 numpy mpmath sympy scipy cloudpickle myst-nb matplotlib 'sphinx=6.*' 'sphinx-book-theme=1.*'
+mamba create -y -q -p $deps_dir cxx-compiler c-compiler cmake llvmdev tbb-devel tbb astroquery libboost-devel 'mppp>=0.27' sleef fmt spdlog python=3.10 pybind11 numpy mpmath sympy scipy cloudpickle myst-nb matplotlib 'sphinx=6.*' 'sphinx-book-theme=1.*'
 source activate $deps_dir
 
 # Checkout, build and install heyoka's HEAD.

tools/gha_conda_asan.sh

@@ -16,7 +16,7 @@ export PATH="$HOME/miniconda/bin:$PATH"
 bash miniconda.sh -b -p $HOME/miniconda
 conda config --add channels conda-forge
 conda config --set channel_priority strict
-conda create -y -q -p $deps_dir python=3.10 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb boost-cpp 'mppp>=0.27' sleef fmt spdlog sympy cloudpickle c-compiler cxx-compiler
+conda create -y -q -p $deps_dir python=3.10 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb libboost-devel 'mppp>=0.27' sleef fmt spdlog sympy cloudpickle c-compiler cxx-compiler
 source activate $deps_dir
 
 export CXXFLAGS="$CXXFLAGS -fsanitize=address"

tools/gha_conda_static.sh

@@ -16,7 +16,7 @@ export PATH="$HOME/miniconda/bin:$PATH"
 bash miniconda.sh -b -p $HOME/miniconda
 conda config --add channels conda-forge
 conda config --set channel_priority strict
-conda create -y -q -p $deps_dir python=3.10 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb boost-cpp 'mppp>=0.27' sleef fmt spdlog sympy cloudpickle c-compiler cxx-compiler numba zlib
+conda create -y -q -p $deps_dir python=3.10 git pybind11 numpy mpmath cmake llvmdev tbb-devel tbb libboost-devel 'mppp>=0.27' sleef fmt spdlog sympy cloudpickle c-compiler cxx-compiler numba zlib
 source activate $deps_dir
 
 # Checkout, build and install heyoka's HEAD.

tools/gha_osx_heyoka_head.sh

@@ -11,7 +11,7 @@ wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge
 export deps_dir=$HOME/local
 export PATH="$HOME/miniconda/bin:$PATH"
 bash miniconda.sh -b -p $HOME/miniconda
-mamba create -y -p $deps_dir python=3.11 c-compiler cxx-compiler git pybind11 numpy cmake llvmdev tbb-devel tbb astroquery boost-cpp sleef fmt spdlog sympy cloudpickle 'mppp=1.*'
+mamba create -y -p $deps_dir python=3.11 c-compiler cxx-compiler git pybind11 numpy cmake llvmdev tbb-devel tbb astroquery libboost-devel sleef fmt spdlog sympy cloudpickle 'mppp=1.*'
 source activate $deps_dir
 
 # Checkout, build and install heyoka's HEAD.

tools/gha_osx_heyoka_head_static.sh

@@ -11,7 +11,7 @@ wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge
 export deps_dir=$HOME/local
 export PATH="$HOME/miniconda/bin:$PATH"
 bash miniconda.sh -b -p $HOME/miniconda
-mamba create -y -p $deps_dir python=3.11 c-compiler cxx-compiler git pybind11 numpy cmake llvmdev tbb-devel tbb astroquery boost-cpp sleef fmt spdlog sympy cloudpickle 'mppp=1.*' numba
+mamba create -y -p $deps_dir python=3.11 c-compiler cxx-compiler git pybind11 numpy cmake llvmdev tbb-devel tbb astroquery libboost-devel sleef fmt spdlog sympy cloudpickle 'mppp=1.*' numba
 source activate $deps_dir
 
 # Checkout, build and install heyoka's HEAD.

tools/gha_osx_heyoka_stable.sh

@@ -13,7 +13,7 @@ export PATH="$HOME/miniconda/bin:$PATH"
 bash miniconda.sh -b -p $HOME/miniconda
 conda create -y -q -p $deps_dir
 source activate $deps_dir
-mamba install -y python=3.10 pybind11 numpy cmake heyoka boost-cpp
+mamba install -y python=3.10 pybind11 numpy cmake heyoka libboost-devel
 
 # Create the build dir and cd into it.
 mkdir build