Merge pull request #68 from wcwitt/main

Sync with main

Author: wcwitt

libsymmetrix/external/kokkos

@@ -8,6 +8,29 @@ cd symmetrix/symmetrix
 pip install .
 ```
 
+If CUDA is not detected, the defaults will build a CPU-only version, and the `use_kokkos`
+flag to the ASE calculator will switch between non-Kokkos-serial and Kokkkos-OpenMP
+CPU implementations.
+
+If CUDA is available at build time, the defaults should produce a Kokkos-CUDA GPU version
+of the package. The `use_kokkos` flag to the ASE calculator
+will then switch between non-Kokkos CPU and Kokkos-CUDA GPU implementations.
+
+For other build types, `CMake` settings need to be specified explicitly, and
+they can be passed as arguments to the `pip install` command, e.g.
+```
+pip install --verbose . \
+    --config-settings=cmake.define.CMAKE_BUILD_TYPE=Release \
+    --config-settings=cmake.define.CMAKE_CXX_FLAGS="-march=native -ffast-math" \
+    --config-settings=cmake.define.CMAKE_INTERPROCEDURAL_OPTIMIZATION=OFF \
+    --config-settings=cmake.define.Kokkos_ENABLE_SERIAL=ON  \
+    --config-settings=cmake.define.Kokkos_ENABLE_CUDA=ON  \
+    --config-settings=cmake.define.Kokkos_ARCH_NATIVE=ON  \
+    --config-settings=cmake.define.Kokkos_ENABLE_AGGRESSIVE_VECTORIZATION=ON  \
+    --config-settings=cmake.define.SYMMETRIX_KOKKOS=ON  \
+    --config-settings=cmake.define.SYMMETRIX_SPHERICART_CUDA=ON
+```
+
 ### Generating Symmetrix `.json` model files
 
 Once the Python package is installed, use

libsymmetrix/external/kokkos-kernels

@@ -29,7 +29,7 @@ def test_lammpslib_map(model_cache):
 
     for map_type in [None, "yes", "array", "hash"]:
         lammpslib_kwargs = dict(lmpcmds = [ "pair_style    symmetrix/mace",
-                                           f"pair_coeff    * * {model_cache["mace-mp-0b3-medium-1-8.json"]}     " + " ".join(species)],
+                                           f"pair_coeff    * * {model_cache['mace-mp-0b3-medium-1-8.json']}     " + " ".join(species)],
                                    atom_types = {sp: sp_i+1 for sp_i, sp in enumerate(species)},
                                    lammps_header = ['units metal', 'atom_style atomic', 'atom_modify sort 0 0'])
         if map_type is None:
@@ -53,14 +53,14 @@ def test_lammpslib_default_header(model_cache):
 
     # use default lammps_header, should do "atom_modify map array sort 0 0"
     lammpslib_kwargs = dict(lmpcmds = [ "pair_style    symmetrix/mace",
-                                       f"pair_coeff    * * {model_cache["mace-mp-0b3-medium-1-8.json"]}     " + " ".join(species)],
+                                       f"pair_coeff    * * {model_cache['mace-mp-0b3-medium-1-8.json']}     " + " ".join(species)],
                                atom_types = {sp: sp_i+1 for sp_i, sp in enumerate(species)})
 
     compare_lammpslib_symmetrix(calc_symmetrix, lammpslib_kwargs)
 
     # confirm that without "atom_modify sort 0 0" it fails
     lammpslib_kwargs = dict(lmpcmds = [ "pair_style    symmetrix/mace",
-                                       f"pair_coeff    * * {model_cache["mace-mp-0b3-medium-1-8.json"]}     " + " ".join(species)],
+                                       f"pair_coeff    * * {model_cache['mace-mp-0b3-medium-1-8.json']}     " + " ".join(species)],
                                atom_types = {sp: sp_i+1 for sp_i, sp in enumerate(species)},
                                lammps_header = ['units metal', 'atom_style atomic', 'atom_modify map yes'])