From a3b332378372e7054dcb68b66e6d606d6dc3357f Mon Sep 17 00:00:00 2001
From: q-posev <posenitskiy@irsamc.ups-tlse.fr>
Date: Tue, 3 May 2022 13:44:44 +0200
Subject: [PATCH] Local pip install works

---
 python/pyproject.toml      |  7 +++++
 python/pyqmckl/__init__.py |  1 +
 python/requirements.txt    |  2 ++
 python/setup.py            | 60 ++++++++++++++++++++++++++++++++++++++
 4 files changed, 70 insertions(+)
 create mode 100644 python/pyproject.toml
 create mode 100644 python/pyqmckl/__init__.py
 create mode 100644 python/requirements.txt
 create mode 100644 python/setup.py

diff --git a/python/pyproject.toml b/python/pyproject.toml
new file mode 100644
index 0000000..c66b022
--- /dev/null
+++ b/python/pyproject.toml
@@ -0,0 +1,7 @@
+[build-system]
+requires = [
+    "setuptools>=42",
+    "wheel",
+    "numpy>=1.17.3"
+]
+build-backend = "setuptools.build_meta"
diff --git a/python/pyqmckl/__init__.py b/python/pyqmckl/__init__.py
new file mode 100644
index 0000000..7e8cb3b
--- /dev/null
+++ b/python/pyqmckl/__init__.py
@@ -0,0 +1 @@
+from .pyqmckl import *
diff --git a/python/requirements.txt b/python/requirements.txt
new file mode 100644
index 0000000..99943ac
--- /dev/null
+++ b/python/requirements.txt
@@ -0,0 +1,2 @@
+setuptools>=42
+numpy>=1.17.3
diff --git a/python/setup.py b/python/setup.py
new file mode 100644
index 0000000..c3138a4
--- /dev/null
+++ b/python/setup.py
@@ -0,0 +1,60 @@
+#!/usr/bin/env python3
+"""
+setup.py file for pyqmckl package
+"""
+
+from setuptools import setup, Extension
+from os.path import join
+
+with open("README.md", "r") as fh:
+    long_description = fh.read()
+
+mod_name = 'pyqmckl'
+
+
+# Define pyqmckl extension module based on TREXIO source codes + SWIG-generated wrapper
+pyqmckl_module =  Extension(name               = f'{mod_name}._{mod_name}', #f'_{mod_name}',   
+                            #sources            = [ join('src', mod_name + '_wrap.c') ],
+                            sources            = [ join('src', f'{mod_name}.i') ],
+                            #include_dirs       = [numpy_includedir],
+                            #library_dirs       = [],
+                            #runtime_library_dirs = [],
+                            libraries          = ['qmckl'],
+                            extra_compile_args = ['-Wall'],
+                            #extra_link_args    = [h5_ldflags],
+                            swig_opts          = ['-py3'],
+                            depends            = [ join('src', 'qmckl.h') ],
+                            language           = 'c'
+                            )
+
+
+setup(name             = mod_name,
+      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],
+      #package_dir      = {"" : "src"},
+      packages         = ['pyqmckl'],
+      url              = 'https://github.com/TREX-CoE/qmckl',
+      license          = 'BSD',
+      classifiers=[
+         "Intended Audience :: Science/Research",
+         "Intended Audience :: Developers",
+         "Topic :: Scientific/Engineering",
+         "Programming Language :: C",
+         "Programming Language :: Python",
+         "Programming Language :: Python :: 3",
+         "Programming Language :: Python :: 3 :: Only",
+         "Programming Language :: Python :: Implementation :: CPython",
+         "License :: OSI Approved :: BSD License",
+         "Operating System :: POSIX",
+         "Operating System :: Unix",
+         "Operating System :: MacOS"
+      ],
+      python_requires = ">=3.0",
+      install_requires = ['numpy>=1.17.3']
+      )