Rename the imported functions and get rid of Python package for now

python/manual_install_pyqmckl.sh

@@ -9,15 +9,15 @@ set -e
 cd src/
 
 # compile the wrapper code
-cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c -o pyqmckl_wrap.o
+cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 qmckl_wrap.c -o qmckl_wrap.o
 
 # link against the previously installed QMCkl library (as detected by pkg-config)
-cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so
+cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _qmckl.so
 
 cd ..
 
 # copy the produced files into the test dir
-cp src/_pyqmckl.so src/pyqmckl.py test/
+cp src/_qmckl.so src/qmckl.py test/
 
 # run tests
 cd test/ 

python/pip_install_pyqmckl.sh

@@ -6,8 +6,12 @@ set -e
 ./build_pyqmckl.sh
 
 # copy swig-produced pyqmckl.py module into the pyqmckl/ folder
-cp src/pyqmckl.py pyqmckl/
+#cp src/qmckl.py qmckl/
+cp src/qmckl.py ./
 
 # install using pip
 pip install .
 
+cd test
+python test_api.py
+cd ..

python/pyqmckl/__init__.py

@@ -1,2 +0,0 @@
-from .pyqmckl import *
-from ._version import __version__

python/setup.py

@@ -1,6 +1,6 @@
 #!/usr/bin/env python3
 """
-setup.py file for pyqmckl package
+setup.py file for qmckl package
 """
 
 from setuptools import setup, Extension
@@ -11,49 +11,33 @@ from os.path import join
 with open("README.md", "r") as fh:
     long_description = fh.read()
 
-# Read the version string from the file
-VERSIONFILE = "pyqmckl/_version.py"
-try:
-    exec(open(VERSIONFILE).read())
-except:
-    raise IOError("Could not open the version file %s." % (VERSIONFILE, ))
-
-version_r = __version__
-if not version_r:
-    raise RuntimeError("Unable to find a version string in %s." % (VERSIONFILE, ))
-
-
 # Define the name of the Python package
-mod_name = 'pyqmckl'
+MODULE_NAME = "qmckl"
-
 
 # Define pyqmckl extension module based on SWIG interface file (requires qmckl.h)
-pyqmckl_module =  Extension(name               = mod_name + '._' + mod_name,
+pyqmckl_module =  Extension(name               = "._" + MODULE_NAME,
-                            sources            = [ join('src', mod_name + '_wrap.c') ],
+                            sources            = [ join("src", MODULE_NAME + "_wrap.c") ],
                             #include_dirs       = [numpy_includedir],
                             #library_dirs       = [],
-                            #runtime_library_dirs = [],
+                            libraries          = ["qmckl"],
-                            libraries          = ['qmckl'],
+                            extra_compile_args = ["-Wall"],
-                            extra_compile_args = ['-Wall'],
                             #extra_link_args    = [h5_ldflags],
-                            #swig_opts          = ['-py3' , '-builtin'],
+                            depends            = [ join("src", "qmckl.h") ],
-                            depends            = [ join('src', 'qmckl.h') ],
+                            language           = "c"
-                            language           = 'c'
                             )
 
 
-setup(name             = mod_name,
+setup(name             = MODULE_NAME,
-      version          = version_r,
+      version          = "0.2.0",
       author           = "TREX-CoE",
       author_email     = "posenitskiy@irsamc.ups-tlse.fr",
       description      = """Python API of the QMCkl library""",
       long_description = long_description,
       long_description_content_type = "text/markdown",
       ext_modules      = [pyqmckl_module],
-      py_modules       = [mod_name],
+      py_modules       = [MODULE_NAME],
-      packages         = [mod_name],
+      url              = "https://github.com/TREX-CoE/qmckl",
-      url              = 'https://github.com/TREX-CoE/qmckl',
+      license          = "BSD",
-      license          = 'BSD',
       classifiers=[
          "Intended Audience :: Science/Research",
          "Intended Audience :: Developers",
@@ -69,5 +53,5 @@ setup(name             = mod_name,
          "Operating System :: MacOS"
       ],
       python_requires = ">=3.0",
-      install_requires = ['numpy>=1.17.3']
+      install_requires = ["numpy>=1.17.3"]
       )

python/src/pyqmckl.i

@@ -1,4 +1,4 @@
-%module pyqmckl
+%module qmckl
 /* Define SWIGWORDSIZE in order to properly align long integers on 64-bit system */
 #define SWIGWORDSIZE64
 %{
@@ -7,6 +7,11 @@
 #include "qmckl.h"
 %}
 
+/*
+ * Get rid of the function prefixes, as the scripting language will use
+ * the module's namespace.
+ */
+%rename("%(strip:[qmckl_])s") "";
 
 /* Include stdint to recognize types from stdint.h */
 %include <stdint.i>

python/test/test_api.py

@@ -1,13 +1,13 @@
 """ 
 This is the test of the Python API of the QMCkl library.
-It is the `bench_mos.c` C code adapted from the `qmckl_bench`
+It is the `bench_mos.c` C code adapted from the `bench`
 repo and translated into Python with some modifications.
 """
 
 from os.path import join
 import time
 
-import pyqmckl as pq
+import qmckl as pq
 from data.data import coord
 
 
@@ -16,34 +16,34 @@ elec_num  = 158
 
 ITERMAX = 10
 
-ctx = pq.qmckl_context_create()
+ctx = pq.context_create()
 
 try:
-    pq.qmckl_trexio_read(ctx, 'fake.h5')
+    pq.trexio_read(ctx, 'fake.h5')
 except RuntimeError:
     print('Error handling check: passed')
 
 fname = join('data', 'Alz_small.h5')
 
-pq.qmckl_trexio_read(ctx, fname)
+pq.trexio_read(ctx, fname)
 print('trexio_read: passed')
 
-pq.qmckl_set_electron_walk_num(ctx, walk_num)
+pq.set_electron_walk_num(ctx, walk_num)
 
-mo_num = pq.qmckl_get_mo_basis_mo_num(ctx)
+mo_num = pq.get_mo_basis_mo_num(ctx)
 assert mo_num == 404
 
-pq.qmckl_set_electron_coord(ctx, 'T', coord)
+pq.set_electron_coord(ctx, 'T', coord)
 
 size_max = 5*walk_num*elec_num*mo_num
 
-mo_vgl = pq.qmckl_get_mo_basis_mo_vgl(ctx, size_max)
+mo_vgl = pq.get_mo_basis_mo_vgl(ctx, size_max)
 assert mo_vgl.size == size_max
 
 start = time.clock_gettime_ns(time.CLOCK_REALTIME)
 
 for _ in range(ITERMAX):
-    mo_vgl_in = pq.qmckl_get_mo_basis_mo_vgl_inplace(ctx, size_max)
+    mo_vgl_in = pq.get_mo_basis_mo_vgl_inplace(ctx, size_max)
 
 end = time.clock_gettime_ns(time.CLOCK_REALTIME)