From 3430c734206632648eb169f0c50d2b7908625592 Mon Sep 17 00:00:00 2001
From: Philip Loche <ploche@physik.fu-berlin.de>
Date: Tue, 5 Mar 2024 14:00:44 +0100
Subject: [PATCH] install cp2k directly

---
 .github/workflows/docs.yml               | 1 +
 examples/cp2k_run_batch/environement.yml | 3 +--
 tox.ini                                  | 4 ----
 3 files changed, 2 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml
index 738bf25b..c545e4f8 100644
--- a/.github/workflows/docs.yml
+++ b/.github/workflows/docs.yml
@@ -25,6 +25,7 @@ jobs:
           python-version: "3.10"
       - name: install dependencies
         run: |
+          sudo apt-get install -y 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..805ddaba 100644
--- a/tox.ini
+++ b/tox.ini
@@ -14,8 +14,6 @@ lint_folders =
 
 install_conda_env =
     conda env update --file examples/{envname}/environement.yml --prefix {envdir}/conda --verbose
-    conda deactivate
-    conda activate {envdir}/conda
     # install sphinx-gallery and its dependencies
     {envdir}/conda/bin/python -m pip install sphinx-gallery sphinx pillow matplotlib
 
@@ -70,8 +68,6 @@ commands =
     {[testenv]generate_gallery}
 
 [testenv:cp2k_run_batch]
-; setenv =
-;     PATH={envdir}/conda/bin:{env:PATH}
 commands =
     {[testenv]install_conda_env}
     {[testenv]generate_gallery}