From 623339d871cd40cbfc8bc8ee495723df4c487a9c Mon Sep 17 00:00:00 2001 From: Matteo Giantomassi Date: Wed, 24 Jul 2024 13:37:58 +0200 Subject: [PATCH] Add install.sh --- .github/workflows/tests.yml | 2 +- abipy_book/structure.md | 4 ++-- install.sh | 5 +++++ requirements.txt | 1 + 4 files changed, 9 insertions(+), 3 deletions(-) create mode 100755 install.sh diff --git a/.github/workflows/tests.yml b/.github/workflows/tests.yml index 098a26d..6e067af 100644 --- a/.github/workflows/tests.yml +++ b/.github/workflows/tests.yml @@ -55,7 +55,7 @@ jobs: conda install abinit -c conda-forge --yes mpirun -n 1 abinit --version mpirun -n 1 abinit --build - pip install -r requirements.txt + install.sh mkdir -p $HOME/.abinit/abipy/ cp abipy_book/data/gh_manager.yml $HOME/.abinit/abipy/manager.yml cp abipy_book/data/gh_scheduler.yml $HOME/.abinit/abipy/scheduler.yml diff --git a/abipy_book/structure.md b/abipy_book/structure.md index 792230c..085065c 100644 --- a/abipy_book/structure.md +++ b/abipy_book/structure.md @@ -109,8 +109,8 @@ provided VESTA is already installed on your machine and the binary can be found To get a structure from the [materials project database](https://www.materialsproject.org), use: ```{code-cell} -# You can pass the api_key or set the env variable PMG_MAPI_KEY in your ~/.pmgrc.yaml files. -si2_mp = Structure.from_mpid("mp-149", api_key=None) +# Remember to set the env variable PMG_MAPI_KEY in your ~/.pmgrc.yaml files. +si2_mp = Structure.from_mpid("mp-149") print(si2_mp) ``` diff --git a/install.sh b/install.sh new file mode 100755 index 0000000..9f696a1 --- /dev/null +++ b/install.sh @@ -0,0 +1,5 @@ +#!/bin/bash +set -e # exit on first error + +pip install -r requirements.txt +conda install graphviz -c conda-forge --yes diff --git a/requirements.txt b/requirements.txt index a2d1496..5349552 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,4 +1,5 @@ invoke abipy jupyter-book +graphviz #ghp-import