more text + debug

.gitignore

@@ -2,3 +2,4 @@ docs/src/examples/
 
 *build*
 *egg-info/
+sg_execution_times.rst

docs/src/conf.py

@@ -1,6 +1,7 @@
 # Add any Sphinx extension module names here, as strings.
 extensions = [
     "sphinx.ext.viewcode",
+    "sphinx.ext.intersphinx",
     "sphinx_gallery.load_style",
 ]
 
@@ -12,3 +13,14 @@
 
 htmlhelp_basename = "COSMO software-cookbook"
 html_theme = "furo"
+
+
+intersphinx_mapping = {
+    "ase": ("https://wiki.fysik.dtu.dk/ase/", None),
+    "metatensor": ("https://lab-cosmo.github.io/metatensor/latest/", None),
+    "numpy": ("https://numpy.org/doc/stable/", None),
+    "matplotlib": ("https://matplotlib.org/stable/", None),
+    "python": ("https://docs.python.org/3", None),
+    "rascaline": ("https://luthaf.fr/rascaline/latest/", None),
+    "scipy": ("https://docs.scipy.org/doc/scipy/", None),
+}

docs/src/index.rst

@@ -9,8 +9,4 @@ COSMO Software Cookbook
    :caption: Table of Contents
    :maxdepth: 1
 
-   examples/roy_gch/roy_gch
-   examples/lode_linear/lode_tutorial
-   examples/sample_selection/sample_selection
-   examples/gaas_map/gaas_map
    examples/cp2k_run_batch/setup_reftraj

examples/cp2k_run_batch/.gitignore

@@ -0,0 +1,3 @@
+production/
+cp2k.out
+cp2k.inp

examples/cp2k_run_batch/README.rst

@@ -2,6 +2,6 @@ CP2K bash computation
 ============================
 
 This is an example of a batch calculation using CP2K.
-The inputs are a set of structures in `./data/example.xyz`
+The inputs are a set of structures in `example.xyz`
 using the parameters defined in `./data/reftraj_template.cp2k`
 importing basisset and pseudopotentials from the local CP2K install.

examples/cp2k_run_batch/cp2k_shell.ssmp

@@ -0,0 +1 @@
+/opt/homebrew/bin/cp2k.ssmp

examples/cp2k_run_batch/environement.yml

@@ -1,8 +1,8 @@
 name: cp2k_run_batch
 dependencies:
-  - python=3.11
+  - python=3.10
   - pip
-  - conda-forge/label/cf202003::cp2k 
+  - conda-forge::libopenblas
+  - conda-forge::cp2k
   - pip:
     - ase
-