Update CMake flags for PyBind11 linking.

INSTALL.md

@@ -1,6 +1,15 @@
 # Installation
 
-## Prerequisites
+## Clone the repo
+
+Clone the develop branch, which contains the latest developments
+
+```bash
+    git clone https://github.com/GQCG/GQCP.git --branch develop --single-branch --recurse-submodules
+    cd GQCP
+```
+
+## Install the GQCG development environment
 
 Before installing GQCP, please make sure the following dependencies are available on your system:
 
@@ -24,26 +33,36 @@ If you use your own installation of libint, please set the `LIBINT_DATA_PATH` en
 
 ## CMake out-of-source build
 
-For a default CMake build, the steps are the following:
+Perform an out-of-source build:
 
-1. clone the develop branch, which contains the latest release
+```bash
+    mkdir build && cd build
+    cmake .. (CMake options)
+    make && make test && sudo make install
+```
 
-    ```bash
-        git clone https://github.com/GQCG/GQCP.git --branch develop --single-branch --recurse-submodules
-        cd GQCP
-    ```
+The possible CMake options are listed below. As such, for the provided GQCG environment this reduces to
 
-2. perform an out-of-source build:
+```bash
+    mkdir build && cd build
+    cmake .. -DCMAKE_PREFIX_PATH=${conda_install_dir}/envs/gqcg_dev \
+             -DCMAKE_INSTALL_PREFIX=~/.local \
+             -DBUILD_TESTS=TRUE \ 
+             -DBUILD_PYTHON_BINDINGS=TRUE \
+             -DPYTHON_EXECUTABLE=${conda_install_dir}/envs/gqcg_dev/bin/python \ 
+             -DPYTHON_LIBRARY=${conda_install_dir}/envs/gqcg_dev/lib/libpython3.8.a
+    make -j{CPU} && make test && (sudo) make install
+```
+
+where `${conda_install_dir}` is the directory where you have installed conda. This directory can be found using
 
-    ```bash
-        mkdir build && cd build
-        cmake .. (CMake options)
-        make && make test && sudo make install
-    ```
+```bash
+   which conda
+```
 
-The possible CMake options are listed below.
+which should return `${conda_install_dir}/bin/conda`.
 
-## CMake options
+### CMake options
 
 In general, please set and pass the following options to the `cmake ..` command:
 
@@ -76,3 +95,5 @@ For this library, there are several extra options and configuration arguments yo
 * `-DBUILD_PYTHON_BINDINGS=TRUE` makes sure that selected pieces of the GQCP library can be called from Python. This uses [PyBind11](https://github.com/pybind/pybind11), so make sure you have this installed if you wish to use GQCPY on your system.
 
 * `-DPYTHON_EXECUTABLE=python_executable` with `python_executable` the path to your preferred Python executable.
+
+* `-DPYTHON_LIBRARY=python_library` with `python_library` the path to the libraries that support your preferred Python executable.

environment.yml

@@ -5,19 +5,42 @@ channels:
   - conda-forge
   - defaults
 dependencies:
+  - appnope=0.1.0=py38_1000
+  - attrs=19.3.0=py_0
+  - backcall=0.1.0=py_0
   - benchmark=1.5.0=h4a8c4bd_3
   - blas=2.14=openblas
+  - bleach=3.1.0=py_0
   - boost-cpp=1.69.0=hd59e818_1001
   - bzip2=1.0.8=h0b31af3_2
-  - ca-certificates=2020.1.1=0
+  - ca-certificates=2019.11.28=hecc5488_0
   - certifi=2019.11.28=py38_0
   - cint=3.0.17=h4fadc1d_0
   - cmake=3.13.4=h1e01633_0
   - curl=7.68.0=h8754def_0
+  - dbus=1.13.12=h90a0687_0
+  - decorator=4.4.1=py_0
+  - defusedxml=0.6.0=py_0
   - eigen=3.3.7=ha1b3eb9_1001
+  - entrypoints=0.3=py38_1000
   - expat=2.2.9=h4a8c4bd_2
+  - gettext=0.19.8.1=h46ab8bc_1002
+  - glib=2.58.3=py38h577aef8_1002
   - icu=58.2=h0a44026_1000
+  - importlib_metadata=1.5.0=py38_0
   - intel-openmp=2019.5=intel_281
+  - ipykernel=5.1.4=py38h5ca1d4c_0
+  - ipython=7.12.0=py38h5ca1d4c_0
+  - ipython_genutils=0.2.0=py_1
+  - ipywidgets=7.5.1=py_0
+  - jedi=0.16.0=py38_0
+  - jinja2=2.11.1=py_0
+  - jpeg=9c=h1de35cc_1001
+  - jsonschema=3.2.0=py38_0
+  - jupyter=1.0.0=py_2
+  - jupyter_client=5.3.4=py38_1
+  - jupyter_console=6.0.0=py_0
+  - jupyter_core=4.6.3=py38_0
   - krb5=1.16.4=h1752a42_0
   - libblas=3.8.0=14_openblas
   - libcblas=3.8.0=14_openblas
@@ -26,31 +49,67 @@ dependencies:
   - libedit=3.1.20170329=hcfe32e1_1001
   - libffi=3.2.1=h6de7cb9_1006
   - libgfortran=4.0.0=2
+  - libiconv=1.15=h01d97ff_1005
   - libint=2.3.1=0
   - liblapack=3.8.0=14_openblas
   - liblapacke=3.8.0=14_openblas
   - libopenblas=0.3.7=h3d69b6c_7
+  - libpng=1.6.37=h2573ce8_0
+  - libsodium=1.0.17=h01d97ff_0
   - libssh2=1.8.2=hcdc9a53_2
   - libuv=1.34.0=h0b31af3_0
   - llvm-openmp=9.0.1=h28b9765_2
+  - markupsafe=1.1.1=py38h0b31af3_0
+  - mistune=0.8.4=py38h0b31af3_1000
   - mkl=2019.0=118
   - mkl-include=2019.5=intel_281
   - mkl-static=2019.5=intel_281
+  - nbconvert=5.6.1=py38_0
+  - nbformat=5.0.4=py_0
   - ncurses=6.1=h0a44026_1002
+  - notebook=6.0.3=py38_0
   - numpy=1.18.1=py38hde6bac1_0
-  - openssl=1.1.1d=0
+  - openssl=1.1.1d=h0b31af3_0
+  - pandoc=2.9.2=0
+  - pandocfilters=1.4.2=py_1
+  - parso=0.6.1=py_0
+  - pcre=8.44=h4a8c4bd_0
+  - pexpect=4.8.0=py38_0
+  - pickleshare=0.7.5=py38_1000
   - pip=20.0.2=py_2
+  - prometheus_client=0.7.1=py_0
+  - prompt_toolkit=2.0.10=py_0
+  - ptyprocess=0.6.0=py_1001
   - pybind11=2.4.3=py38ha1b3eb9_1
+  - pygments=2.5.2=py_0
+  - pyqt=5.9.2=py38h655552a_2
+  - pyrsistent=0.15.7=py38h0b31af3_0
   - python=3.8.1=hf2284b6_2
+  - python-dateutil=2.8.1=py_0
+  - pyzmq=18.1.1=py38h4bf09a9_0
+  - qt=5.9.7=h93ee506_2
+  - qtconsole=4.6.0=py_0
   - readline=8.0=hcfe32e1_0
   - rhash=1.3.6=h1de35cc_1001
+  - send2trash=1.5.0=py_0
   - setuptools=45.2.0=py38_0
+  - sip=4.19.8=py38h0a44026_0
+  - six=1.14.0=py38_0
   - spectra=0.8.1=h80324dd_0
   - sqlite=3.30.1=h93121df_0
   - tbb=2019.6=intel_233
+  - terminado=0.8.3=py38_0
+  - testpath=0.4.4=py_0
   - tk=8.6.10=hbbe82c9_0
+  - tornado=6.0.3=py38h0b31af3_4
+  - traitlets=4.3.3=py38_0
+  - wcwidth=0.1.8=py_0
+  - webencodings=0.5.1=py_1
   - wheel=0.34.2=py_1
+  - widgetsnbextension=3.5.1=py38_0
   - xz=5.2.4=h1de35cc_1001
+  - zeromq=4.3.2=h6de7cb9_2
+  - zipp=2.2.0=py_0
   - zlib=1.2.11=h0b31af3_1006
 prefix: /anaconda3/envs/gqcg_dev