From 24cec444c3254087f4563c2e6e3198886dbbaf59 Mon Sep 17 00:00:00 2001 From: Philip Loche Date: Tue, 5 Mar 2024 14:00:44 +0100 Subject: [PATCH] install cp2k directly --- .github/workflows/docs.yml | 2 ++ examples/cp2k_run_batch/environement.yml | 3 +-- tox.ini | 2 -- 3 files changed, 3 insertions(+), 4 deletions(-) diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 738bf25b..29785734 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -25,6 +25,8 @@ jobs: python-version: "3.10" - name: install dependencies run: | + sudo apt -y update + sudo apt -y install cp2k python -m pip install tox - name: build documentation run: tox -e docs diff --git a/examples/cp2k_run_batch/environement.yml b/examples/cp2k_run_batch/environement.yml index c9c48eaf..b52c25ff 100644 --- a/examples/cp2k_run_batch/environement.yml +++ b/examples/cp2k_run_batch/environement.yml @@ -1,7 +1,6 @@ name: cp2k_run_batch dependencies: - - python=3.10 + - python=3.11 - pip - - conda-forge::cp2k - pip: - ase diff --git a/tox.ini b/tox.ini index 9a611420..2d1f40ee 100644 --- a/tox.ini +++ b/tox.ini @@ -70,8 +70,6 @@ commands = {[testenv]generate_gallery} [testenv:cp2k_run_batch] -; setenv = -; PATH={envdir}/conda/bin:{env:PATH} commands = {[testenv]install_conda_env} {[testenv]generate_gallery}