From 76ac65b33145cca1cc77d38d41894c71c2a0a830 Mon Sep 17 00:00:00 2001
From: ifilot <ivo@ivofilot.nl>
Date: Sun, 15 Dec 2024 08:37:51 +0100
Subject: [PATCH] Fixing bug in parallellization

---
 .github/workflows/docs.yml |  2 +-
 docs/scripts/00-verbose.py |  4 ++--
 examples/doc.py            | 16 ++++++++++++++++
 meta.yaml                  |  2 +-
 pydft/_version.py          |  2 +-
 pydft/moleculargrid.py     | 14 ++++++++++----
 pyproject.toml             |  2 +-
 7 files changed, 32 insertions(+), 10 deletions(-)
 create mode 100644 examples/doc.py

diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
index 56bbdf0..72ba1f1 100644
--- a/.github/workflows/docs.yml
+++ b/.github/workflows/docs.yml
@@ -19,7 +19,7 @@ jobs:
       run: cd docs && make html
     - name: Upload math result for job 1
       uses: actions/upload-artifact@v3
-      with:
+    with:
         name: html-docs
         path: ./docs/_build/html
 
diff --git a/docs/scripts/00-verbose.py b/docs/scripts/00-verbose.py
index 26d627a..f37538d 100644
--- a/docs/scripts/00-verbose.py
+++ b/docs/scripts/00-verbose.py
@@ -3,5 +3,5 @@
 
 # perform DFT calculation on the CO molecule
 co = MoleculeBuilder().from_name("CO")
-dft = DFT(co, basis='sto3g', verbose=True)
-en = dft.scf(1e-5)
\ No newline at end of file
+dft = DFT(co, basis='sto3g')
+en = dft.scf(1e-5, verbose=True)
\ No newline at end of file
diff --git a/examples/doc.py b/examples/doc.py
new file mode 100644
index 0000000..f790242
--- /dev/null
+++ b/examples/doc.py
@@ -0,0 +1,16 @@
+import numpy as np
+import sys,os
+
+# add a reference to load the module
+ROOT = os.path.dirname(__file__)
+sys.path.insert(1, os.path.join(ROOT, '..'))
+
+from pydft import MoleculeBuilder, DFT
+import pydft
+
+print(pydft.__version__)
+
+# perform DFT calculation on the CO molecule
+co = MoleculeBuilder().from_name("CO")
+dft = DFT(co, basis='sto3g', parallel=True)
+en = dft.scf(1e-5, verbose=True)
\ No newline at end of file
diff --git a/meta.yaml b/meta.yaml
index 4786f34..06a4113 100644
--- a/meta.yaml
+++ b/meta.yaml
@@ -1,6 +1,6 @@
 package:
   name: "pydft"
-  version: "0.7.0"
+  version: "0.7.1"
 
 source:
   path: .
diff --git a/pydft/_version.py b/pydft/_version.py
index a71c5c7..f0788a8 100644
--- a/pydft/_version.py
+++ b/pydft/_version.py
@@ -1 +1 @@
-__version__ = '0.7.0'
+__version__ = '0.7.1'
diff --git a/pydft/moleculargrid.py b/pydft/moleculargrid.py
index fe61fb9..67c53d7 100644
--- a/pydft/moleculargrid.py
+++ b/pydft/moleculargrid.py
@@ -10,6 +10,7 @@
 import multiprocessing
 from .xcfunctionals import Functionals
 from functools import partial
+import platform
 
 class MolecularGrid:
     def __init__(self, 
@@ -56,7 +57,7 @@ def __init__(self,
         self.__basis = cgfs
         self.__functionals = Functionals(functional)
         self.__is_initialized = False
-        self.__enable_parallel = True
+        self.__enable_parallel = parallel
     
     def initialize(self):
         """
@@ -848,15 +849,20 @@ def __build_molecular_grid(self, build_parallel=False):
                                          (self.__lmax+1)**2, 
                                          np.prod(self.__mweights.shape)))
         
-        # perform parallellized calculation of spherical harmonics
-        if build_parallel:
+        # perform parallellized calculation of spherical harmonics; this 
+        # unfortunately only works on Linux
+        if build_parallel and platform.system() != "Windows":
             atoms = list(range(len(self.__atoms)))
             inputs = zip([self.__theta_gridpoints[i,:] for i in atoms], 
                          [self.__phi_gridpoints[i,:] for i in atoms])
             calculate_partial = partial(self.build_ylmgpts_atom, 
                                         lmax=self.__lmax, 
                                         npts=np.prod(self.__mweights.shape))
-            with multiprocessing.Pool(processes=multiprocessing.cpu_count()) as pool:
+            
+            # only parallellize over the atoms
+            ncpu = min(multiprocessing.cpu_count(), len(self.__atoms))
+            
+            with multiprocessing.Pool(processes=ncpu) as pool:
                 result = pool.map(calculate_partial, inputs)
             for i,res in enumerate(result):
                 self.__ylmgpts[i,:,:] = res
diff --git a/pyproject.toml b/pyproject.toml
index 1c47938..dd0ff03 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "pydft"
-version = "0.7.0"
+version = "0.7.1"
 authors = [
   { name="Ivo Filot", email="ivo@ivofilot.nl" }
 ]