Attempt no ipie import.

JoonhoLee-Group · Dec 9, 2023 · 9e7558a · 9e7558a
1 parent 30e887f
commit 9e7558a
Show file tree

Hide file tree

Showing 2 changed files with 60 additions and 58 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -32,7 +32,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: [ '3.8', '3.9', '3.10' ]
+        python-version: [ '3.10' ]
         mpi:
           - openmpi
     runs-on:  ubuntu-latest
@@ -67,7 +67,7 @@ jobs:
       timeout-minutes: 10
       run: |
         # mpiexec -n 2 python -m pytest ipie/legacy/walkers/tests/test_handler.py
-        mpiexec -n 6 python -m pytest ipie/estimators/tests/test_generic_chunked.py
+        mpiexec -n 6 python ipie/estimators/tests/test_generic_chunked.py
         # mpiexec -n 6 python -m pytest ipie/propagation/tests/test_generic_chunked.py
   # pytest-no_mpi:
   #   runs-on: ubuntu-latest

diff --git a/ipie/estimators/tests/test_generic_chunked.py b/ipie/estimators/tests/test_generic_chunked.py
@@ -17,20 +17,22 @@
 #
 
 import numpy
-import pytest
-
-from ipie.config import MPI
-from ipie.estimators.local_energy_sd import local_energy_single_det_batch
-from ipie.estimators.local_energy_sd_chunked import local_energy_single_det_uhf_batch_chunked
-from ipie.hamiltonians.generic import Generic as HamGeneric
-from ipie.propagation.phaseless_generic import PhaselessGenericChunked
-from ipie.systems.generic import Generic
-from ipie.trial_wavefunction.single_det import SingleDet
-from ipie.utils.misc import dotdict
-from ipie.utils.mpi import get_shared_array, MPIHandler
-from ipie.utils.pack_numba import pack_cholesky
-from ipie.utils.testing import generate_hamiltonian, get_random_nomsd
-from ipie.walkers.walkers_dispatch import UHFWalkersTrial
+
+# from ipie.walkers.walkers_dispatch import UHFWalkersTrial
+from mpi4py import MPI
+
+# from ipie.config import MPI
+# from ipie.estimators.local_energy_sd import local_energy_single_det_batch
+# from ipie.estimators.local_energy_sd_chunked import local_energy_single_det_uhf_batch_chunked
+# from ipie.hamiltonians.generic import Generic as HamGeneric
+# from ipie.propagation.phaseless_generic import PhaselessGenericChunked
+# from ipie.systems.generic import Generic
+# from ipie.trial_wavefunction.single_det import SingleDet
+# from ipie.utils.misc import dotdict
+# from ipie.utils.mpi import get_shared_array, MPIHandler
+# from ipie.utils.pack_numba import pack_cholesky
+# from ipie.utils.testing import generate_hamiltonian, get_random_nomsd
+
 
 comm = MPI.COMM_WORLD
 size = comm.Get_size()
@@ -40,72 +42,72 @@
 skip = comm.size == 1
 
 
-@pytest.mark.unit
-@pytest.mark.skipif(skip, reason="Test should be run on multiple cores.")
 def test_generic_chunked():
     nwalkers = 50
     nsteps = 20
     numpy.random.seed(7)
     nmo = 24
     nelec = (4, 2)
-    h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False)
+    # h1e, chol, enuc, eri = generate_hamiltonian(nmo, nelec, cplx=False)
+    h1e = numpy.random.normal(size=(nmo, nmo))
+    eri = numpy.random.normal(size=(nmo,) * 4)
+    print(comm.rank, comm.size)
 
     h1e = comm.bcast(h1e)
-    chol = comm.bcast(chol)
-    enuc = comm.bcast(enuc)
     eri = comm.bcast(eri)
+    print(comm.rank, eri.shape)
 
-    chol = chol.reshape((-1, nmo * nmo)).T.copy()
+    # chol = chol.reshape((-1, nmo * nmo)).T.copy()
 
-    nchol = chol.shape[-1]
-    chol = chol.reshape((nmo, nmo, nchol))
+    # nchol = chol.shape[-1]
+    # chol = chol.reshape((nmo, nmo, nchol))
 
-    idx = numpy.triu_indices(nmo)
-    cp_shape = (nmo * (nmo + 1) // 2, chol.shape[-1])
-    # chol_packed = numpy.zeros(cp_shape, dtype = chol.dtype)
-    chol_packed = get_shared_array(comm, cp_shape, chol.dtype)
+    # idx = numpy.triu_indices(nmo)
+    # cp_shape = (nmo * (nmo + 1) // 2, chol.shape[-1])
+    # # chol_packed = numpy.zeros(cp_shape, dtype = chol.dtype)
+    # chol_packed = get_shared_array(comm, cp_shape, chol.dtype)
 
-    if comm.rank == 0:
-        pack_cholesky(idx[0], idx[1], chol_packed, chol)
+    # if comm.rank == 0:
+    #     pack_cholesky(idx[0], idx[1], chol_packed, chol)
 
-    chol = chol.reshape((nmo * nmo, nchol))
+    # chol = chol.reshape((nmo * nmo, nchol))
 
-    system = Generic(nelec=nelec)
-    ham = HamGeneric(h1e=numpy.array([h1e, h1e]), chol=chol, ecore=enuc)
-    _, wfn = get_random_nomsd(system.nup, system.ndown, ham.nbasis, ndet=1, cplx=False)
-    trial = SingleDet(wfn[0], nelec, nmo)
-    trial.half_rotate(ham)
+    # system = Generic(nelec=nelec)
+    # ham = HamGeneric(h1e=numpy.array([h1e, h1e]), chol=chol, ecore=enuc)
+    # _, wfn = get_random_nomsd(system.nup, system.ndown, ham.nbasis, ndet=1, cplx=False)
+    # trial = SingleDet(wfn[0], nelec, nmo)
+    # trial.half_rotate(ham)
 
-    trial.calculate_energy(system, ham)
+    # trial.calculate_energy(system, ham)
 
-    qmc = dotdict({"dt": 0.005, "nstblz": 5, "batched": True, "nwalkers": nwalkers})
+    # qmc = dotdict({"dt": 0.005, "nstblz": 5, "batched": True, "nwalkers": nwalkers})
 
-    mpi_handler = MPIHandler(nmembers=3, verbose=(rank == 0))
-    if comm.rank == 0:
-        print("# Chunking hamiltonian.")
-    ham.chunk(mpi_handler)
-    if comm.rank == 0:
-        print("# Chunking trial.")
-    trial.chunk(mpi_handler)
+    # mpi_handler = MPIHandler(nmembers=3, verbose=(rank == 0))
+    # if comm.rank == 0:
+    #     print("# Chunking hamiltonian.")
+    # ham.chunk(mpi_handler)
+    # if comm.rank == 0:
+    #     print("# Chunking trial.")
+    # trial.chunk(mpi_handler)
 
-    prop = PhaselessGenericChunked(time_step=qmc["dt"])
-    prop.build(ham, trial, mpi_handler=mpi_handler)
+    # prop = PhaselessGenericChunked(time_step=qmc["dt"])
+    # prop.build(ham, trial, mpi_handler=mpi_handler)
 
-    init_walker = numpy.hstack([trial.psi0a, trial.psi0b])
-    walkers = UHFWalkersTrial(
-        trial, init_walker, system.nup, system.ndown, ham.nbasis, nwalkers, mpi_handler
-    )
-    walkers.build(trial)
+    # init_walker = numpy.hstack([trial.psi0a, trial.psi0b])
+    # walkers = UHFWalkersTrial(
+    #     trial, init_walker, system.nup, system.ndown, ham.nbasis, nwalkers, mpi_handler
+    # )
+    # walkers.build(trial)
 
-    for i in range(nsteps):
-        prop.propagate_walkers(walkers, ham, trial, trial.energy)
-        walkers.reortho()
+    # for i in range(nsteps):
+    #     prop.propagate_walkers(walkers, ham, trial, trial.energy)
+    #     walkers.reortho()
 
-    energies = local_energy_single_det_batch(system, ham, walkers, trial)
+    # energies = local_energy_single_det_batch(system, ham, walkers, trial)
 
-    energies_chunked = local_energy_single_det_uhf_batch_chunked(system, ham, walkers, trial)
+    # energies_chunked = local_energy_single_det_uhf_batch_chunked(system, ham, walkers, trial)
 
-    assert numpy.allclose(energies, energies_chunked)
+    # assert numpy.allclose(energies, energies_chunked)
 
 
 if __name__ == "__main__":