WarpX: Python on pyAMReX (#45251)

* WarpX: Python on pyAMReX Long overdue update for WarpX: in 2024, we updated our Python bindings to rely on the new pyAMReX package. This deprecates the old `py-warpx` package and adds a new dependency and variant to WarpX. Also deprecates old versions that we will not continue to support. * Update Cloud/E4S Pipelines for WarpX `py-warpx` is replaced by `warpx +python` oneAPI does not support IPO/LTO: diable for `py-amrex` even though pybind11 strongly encourages it.
2024-08-18 21:14:04 -07:00
parent 855a8476e4
commit c1852e3706
13 changed files with 471 additions and 119 deletions
--- a/share/spack/gitlab/cloud_pipelines/configs/linux/ci.yaml
+++ b/share/spack/gitlab/cloud_pipelines/configs/linux/ci.yaml
@@ -258,7 +258,6 @@ ci:
      - py-scipy
      - py-statsmodels
      - py-warlock
-      - py-warpx
      - raja
      - slepc
      - slurm
@@ -272,6 +271,7 @@ ci:
      - vtk
      - vtk-h
      - vtk-m
+      - warpx +python
      - zfp
      build-job:
        tags: [ "spack", "medium" ]
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-cray-rhel/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-cray-rhel/spack.yaml
@@ -169,13 +169,13 @@ spack:
  # - phist               # fortran_bindings/CMakeFiles/phist_fort.dir/phist_testing.F90.o: ftn-78 ftn: ERROR in command line. The -f option has an invalid argument, "no-math-errno".
  # - plasma              # %cce conflict
  # - py-jupyterhub       # rust: ld.lld: error: relocation R_X86_64_32 cannot be used against local symbol; recompile with -fPIC'; defined in /opt/cray/pe/cce/15.0.1/cce/x86_64/lib/no_mmap.o, referenced by /opt/cray/pe/cce/15.0.1/cce/x86_64/lib/no_mmap.o:(__no_mmap_for_malloc)
-  # - py-warpx            # py-scipy: meson.build:82:0: ERROR: Unknown compiler(s): [['/home/gitlab-runner-3/builds/dWfnZWPh/0/spack/spack/lib/spack/env/cce/ftn']]
  # - quantum-espresso    # quantum-espresso: CMake Error at cmake/FindSCALAPACK.cmake:503 (message): A required library with SCALAPACK API not found.  Please specify library
  # - scr                 # scr: make[2]: *** [examples/CMakeFiles/test_ckpt_F.dir/build.make:112: examples/test_ckpt_F] Error 1: /opt/cray/pe/cce/15.0.1/binutils/x86_64/x86_64-pc-linux-gnu/bin/ld: /opt/cray/pe/mpich/8.1.25/ofi/cray/10.0/lib/libmpi_cray.so: undefined reference to `PMI_Barrier'
  # - strumpack ~slate    # strumpack: [test/CMakeFiles/test_HSS_seq.dir/build.make:117: test/test_HSS_seq] Error 1: ld.lld: error: undefined reference due to --no-allow-shlib-undefined: mpi_abort_
  # - upcxx               # upcxx: configure error: User requested --enable-ofi but I don't know how to build ofi programs for your system
  # - variorum            # variorum: /opt/cray/pe/cce/15.0.1/binutils/x86_64/x86_64-pc-linux-gnu/bin/ld: /opt/cray/pe/lib64/libpals.so.0: undefined reference to `json_array_append_new@@libjansson.so.4'
  # - xyce +mpi +shared +pymi +pymi_static_tpls ^trilinos~shylu # openblas: ftn-2307 ftn: ERROR in command line: The "-m" option must be followed by 0, 1, 2, 3 or 4.; make[2]: *** [<builtin>: spotrf2.o] Error 1; make[1]: *** [Makefile:27: lapacklib] Error 2; make: *** [Makefile:250: netlib] Error 2
+  # - warpx +python       # py-scipy: meson.build:82:0: ERROR: Unknown compiler(s): [['/home/gitlab-runner-3/builds/dWfnZWPh/0/spack/spack/lib/spack/env/cce/ftn']]

  cdash:
    build-group: E4S Cray
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-cray-sles/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-cray-sles/spack.yaml
@@ -163,13 +163,13 @@ spack:
  # - phist
  # - plasma
  # - py-jupyterhub
-  # - py-warpx
  # - quantum-espresso
  # - scr
  # - strumpack ~slate
  # - upcxx
  # - variorum
  # - xyce +mpi +shared +pymi +pymi_static_tpls ^trilinos~shylu
+  # - warpx +python

  cdash:
    build-group: E4S Cray SLES
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse-v2/spack.yaml
@@ -133,7 +133,6 @@ spack:
  - py-jupyterhub
  - py-libensemble
  - py-petsc4py
-  - py-warpx
  - qthreads scheduler=distrib
  - quantum-espresso
  - raja
@@ -157,6 +156,7 @@ spack:
  - upcxx
  # - veloc
  - wannier90
+  - warpx +python
  - xyce +mpi +shared +pymi +pymi_static_tpls
  # INCLUDED IN ECP DAV CPU
  # - adios2
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-neoverse_v1/spack.yaml
@@ -134,7 +134,6 @@ spack:
  - py-jupyterhub
  - py-libensemble
  - py-petsc4py
-  - py-warpx
  - qthreads scheduler=distrib
  - quantum-espresso
  - raja
@@ -157,6 +156,7 @@ spack:
  - umpire
  - upcxx
  - wannier90
+  - warpx +python
  - wps
  - wrf
  - xyce +mpi +shared +pymi +pymi_static_tpls
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-oneapi/spack.yaml
@@ -143,12 +143,11 @@ spack:
  - precice
  - pruners-ninja
  - pumi
-  - py-amrex
+  - py-amrex ~ipo                   # oneAPI 2024.2.0 builds do not support IPO/LTO says CMake, even though pybind11 strongly encourages it
  - py-h5py
  - py-jupyterhub
  - py-libensemble
  - py-petsc4py
-  - py-warpx
  - qthreads scheduler=distrib
  - raja
  - rempi
@@ -189,6 +188,7 @@ spack:
  - veloc
  # - visit                                                 # visit: +visit: visit_vtk/lightweight/vtkSkewLookupTable.C:32:10: error: cannot initialize return object of type 'unsigned char *' with an rvalue of type 'const unsigned char *'
  - vtk-m ~openmp
+  - warpx +python ~python_ipo ^py-amrex ~ipo                # oneAPI 2024.2.0 builds do not support IPO/LTO says CMake, even though pybind11 strongly encourages it
  - zfp
  # --
  # - chapel ~cuda ~rocm                                    # llvm: closures.c:(.text+0x305e): undefined reference to `_intel_fast_memset'
@@ -234,10 +234,10 @@ spack:
  - sundials +sycl cxxstd=17 +examples-install
  - tau +mpi +opencl +level_zero ~pdt +syscall                # requires libdrm.so to be installed
  - upcxx +level_zero
+  - warpx ~qed +python ~python_ipo compute=sycl ^py-amrex ~ipo  # qed for https://github.com/ECP-WarpX/picsar/pull/53 prior to 24.09 release; ~ipo for oneAPI 2024.2.0 GPU builds do not support IPO/LTO says CMake, even though pybind11 strongly encourages it
  # --
  # - hpctoolkit +level_zero                                  # dyninst@12.3.0%gcc: /usr/bin/ld: libiberty/./d-demangle.c:142: undefined reference to `_intel_fast_memcpy'; can't mix intel-tbb@%oneapi with dyninst%gcc
  # - slate +sycl                                             # slate: ifx: error #10426: option '-fopenmp-targets' requires '-fiopenmp'
-  # - warpx compute=sycl                                      # warpx: fetchedamrex-src/Src/Base/AMReX_RandomEngine.H:18:10: fatal error: 'oneapi/mkl/rng/device.hpp' file not found


  ci:
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s-power/spack.yaml
@@ -137,7 +137,6 @@ spack:
  - py-jupyterhub
  - py-libensemble
  - py-petsc4py
-  - py-warpx
  - qthreads scheduler=distrib
  - quantum-espresso
  - raja
@@ -160,6 +159,7 @@ spack:
  - umpire
  - upcxx
  - wannier90
+  - warpx +python
  - wps
  - wrf
  - xyce +mpi +shared +pymi +pymi_static_tpls
--- a/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
+++ b/share/spack/gitlab/cloud_pipelines/stacks/e4s/spack.yaml
@@ -147,7 +147,6 @@ spack:
  - py-jupyterhub
  - py-libensemble
  - py-petsc4py
-  - py-warpx
  - qthreads scheduler=distrib
  - quantum-espresso
  - raja
@@ -190,6 +189,7 @@ spack:
  - veloc
  - visit                           # silo: https://github.com/spack/spack/issues/39538
  - vtk-m
+  - warpx +python
  - zfp
  # --
  # - geopm                           # geopm: https://github.com/spack/spack/issues/38795