From 190cbd5d373804801771a14be8557958d432e6a7 Mon Sep 17 00:00:00 2001 From: Liam Marsh Date: Tue, 2 Jul 2024 14:28:56 +0200 Subject: [PATCH] make clarifications in README --- README.md | 21 ++++++++++++++++----- 1 file changed, 16 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 51389bf..44f9919 100644 --- a/README.md +++ b/README.md @@ -25,21 +25,32 @@ For now, we link to the relevant packages that will be incorporated (among other - [ ] https://github.com/lcmd-epfl/ml-density - [x] https://github.com/lcmd-epfl/OTPD-basis - [x] https://github.com/lcmd-epfl/b2r2-reaction-rep - + ## Install [↑](#contents) The installation of the library for python use can be done executing one of the following commands: -``` +```bash python -m pip install git+https://github.com/lcmd-epfl/Q-stack.git python -m pip install "qstack @ git+https://github.com/lcmd-epfl/Q-stack.git" python -m pip install "qstack[all] @ git+https://github.com/lcmd-epfl/Q-stack.git" -python -m pip install -r requirements.py3.11.txt ``` -The last two are recommended if you do not know which features you wish to use, since they pull the dependencies required with all 'optional' parts of Q-stack. +The last one is recommended if you do not know which features you wish to use, since they pull the dependencies required with all 'optional' parts of Q-stack. + +If you want to be able to edit Q-stack's code after installing, you need to download it yourself, for instance with this series of commands + +```bash +git clone https://github.com/lcmd-epfl/Q-stack +cd Q-stack + +#optionally, run the following line, if you want to be extra-careful about reproducibility, by installing a well-known version of all dependencies +python -m pip install -r requirements.py3.11.txt # (or "requirements.py3.9.txt" if you have an older version of python and that first file doesn't work) + +python -m pip install -e .[all] # note: this translates as "install as '-e'ditable, install from this directory ('.'), with optional feature 'all'" +``` -If you wish to use a conda environment, an `environment.yml` file is also available, for the conda analogue of the last install command. +For the optional step above, we also have an `environment.yml` file available, if you prefer working with conda environments. A small part of Q-stack, isolated in the `qstack_qml` module name, can be installed on its own, see [the qstack-qml subdirectory's readme](../master/qstack/qstack-qml/README.md).