From 376d7768a5c226e6859bcd21deb3c521de368495 Mon Sep 17 00:00:00 2001 From: Gabriel Gerez Date: Wed, 5 Jun 2024 09:11:34 +0200 Subject: [PATCH 1/3] initial structuring of installation instructions --- docs/index.rst | 2 +- docs/installation.rst | 26 ++++++++++++++++++++++++++ docs/usage.rst | 12 ------------ 3 files changed, 27 insertions(+), 13 deletions(-) create mode 100644 docs/installation.rst delete mode 100644 docs/usage.rst diff --git a/docs/index.rst b/docs/index.rst index d7a37096..67fc4ff2 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -18,7 +18,7 @@ Check out the :doc:`usage` section for further information, including how to :re :maxdepth: 2 :caption: Contents - usage + installation notebooks/introduction notebooks/function_representations notebooks/multiwavelets diff --git a/docs/installation.rst b/docs/installation.rst new file mode 100644 index 00000000..a2337e6a --- /dev/null +++ b/docs/installation.rst @@ -0,0 +1,26 @@ +.. _installation: +============ +Installation +============ + + +Prerequisites +============= + + +Install options +=============== + +From conda +---------- + +The easiest way to install **VAMPyR** is to use the conda package manager. +You can install **VAMPyR** by running: + +From source +----------- + +Here we need to write about how to install **VAMPyR**. Possibilities: +conda package, build from source, .... + + diff --git a/docs/usage.rst b/docs/usage.rst deleted file mode 100644 index 304a46b9..00000000 --- a/docs/usage.rst +++ /dev/null @@ -1,12 +0,0 @@ -Usage -===== - -.. _installation: - -Installation ------------- - -Here we need to write about how to install **VAMPyR**. Possibilities: -conda package, build from source, .... - - From 5fb5c6fc4d918ed0b68934511dd05bf31afb6022 Mon Sep 17 00:00:00 2001 From: Gabriel Gerez Date: Wed, 5 Jun 2024 09:59:22 +0200 Subject: [PATCH 2/3] Add conda installation --- docs/installation.rst | 17 ++++++++++++++++- 1 file changed, 16 insertions(+), 1 deletion(-) diff --git a/docs/installation.rst b/docs/installation.rst index a2337e6a..250d1301 100644 --- a/docs/installation.rst +++ b/docs/installation.rst @@ -6,7 +6,17 @@ Installation Prerequisites ============= +We recommend to use an environment manager like conda to install **VAMPyR** and its prerequisites. +To set up an environment named `vamp-env` and activating it using conda we can run: +``` +conda create -n vamp-env +conda activate vamp-env +``` +Other environment managers are also possible, but we will not cover them here. + + +We will work from this environment for the rest of the installation process. Install options =============== @@ -15,7 +25,12 @@ From conda ---------- The easiest way to install **VAMPyR** is to use the conda package manager. -You can install **VAMPyR** by running: +You can install **VAMPyR** by running the following commmand while in the `vamp-env` environment: +``` +conda install -c conda-forge vampyr +``` +This should install **VAMPyR** and all its dependencies. To use **VAMPyR** in a script or a Jupyter notebook, you can simply follow the instructions in the notebooks. + From source ----------- From d3a97e31dfed5ad3b6be49dff821eaa299ef10e2 Mon Sep 17 00:00:00 2001 From: Gabriel Gerez Date: Thu, 6 Jun 2024 10:59:59 +0200 Subject: [PATCH 3/3] add instructions on how to clone the repo --- docs/installation.rst | 16 +++++++++++++++- 1 file changed, 15 insertions(+), 1 deletion(-) diff --git a/docs/installation.rst b/docs/installation.rst index 250d1301..164b8684 100644 --- a/docs/installation.rst +++ b/docs/installation.rst @@ -26,7 +26,7 @@ From conda The easiest way to install **VAMPyR** is to use the conda package manager. You can install **VAMPyR** by running the following commmand while in the `vamp-env` environment: -``` +```bash conda install -c conda-forge vampyr ``` This should install **VAMPyR** and all its dependencies. To use **VAMPyR** in a script or a Jupyter notebook, you can simply follow the instructions in the notebooks. @@ -35,6 +35,20 @@ This should install **VAMPyR** and all its dependencies. To use **VAMPyR** in a From source ----------- +You can get the source code from github by running: +```bash +git clone https://github.com/MRChemSoft/vampyr.git +``` +This will create a directory called `vampyr` in your current working directory, and download the source code there. + +Alternatively one can run +```bash +git clone git@github.com:MRChemSoft/vampyr.git +``` +to clone the repository using ssh. This requires that you have set up an ssh key with github. + + + Here we need to write about how to install **VAMPyR**. Possibilities: conda package, build from source, ....