diff --git a/.gitignore b/.gitignore index c950b957..ef303339 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,5 @@ docs/src/examples/ +docs/src/sg_execution_times.rst *build* *egg-info/ -*.npz diff --git a/examples/lode_linear/environement.yml b/examples/lode_linear/environement.yml index 6e07a10e..9b1a26e8 100644 --- a/examples/lode_linear/environement.yml +++ b/examples/lode_linear/environement.yml @@ -5,5 +5,5 @@ dependencies: - pip: - ase - metatensor - - equisolve @ git+https://github.com/lab-cosmo/equisolve.git@63c9c54046507b27f115efb1d9b9fa8a1573c4da - - rascaline @ git+https://github.com/Luthaf/rascaline@581d0ca4dece424b4594c8c3cac40a7381e13ae5 + - equisolve @ git+https://github.com/lab-cosmo/equisolve.git@c858bedef4b2799eb445e4c92535ee387224089a + - rascaline @ git+https://github.com/Luthaf/rascaline@ca957642f512e141c7570e987aadc05c7ac71983 diff --git a/examples/roy_gch/.gitignore b/examples/roy_gch/.gitignore new file mode 100644 index 00000000..85624b89 --- /dev/null +++ b/examples/roy_gch/.gitignore @@ -0,0 +1,2 @@ +*.json.gz +*.npz diff --git a/examples/roy_gch/environement.yml b/examples/roy_gch/environement.yml index 4e0f54ed..c6947663 100644 --- a/examples/roy_gch/environement.yml +++ b/examples/roy_gch/environement.yml @@ -7,4 +7,4 @@ dependencies: - chemiscope @ git+https://github.com/lab-cosmo/chemiscope - skmatter - metatensor - - rascaline @ git+https://github.com/Luthaf/rascaline@581d0ca4dece424b4594c8c3cac40a7381e13ae5 + - rascaline @ git+https://github.com/Luthaf/rascaline@ca957642f512e141c7570e987aadc05c7ac71983 diff --git a/examples/sample_selection/sample_selection_librascal.py b/examples/sample_selection/sample_selection_librascal.py index efb49778..6fe92bea 100644 --- a/examples/sample_selection/sample_selection_librascal.py +++ b/examples/sample_selection/sample_selection_librascal.py @@ -10,6 +10,7 @@ First, import all the necessary packages """ + # %% import ase.io diff --git a/ipynb-to-gallery.py b/ipynb-to-gallery.py index 89ca74a9..e1cdecf1 100755 --- a/ipynb-to-gallery.py +++ b/ipynb-to-gallery.py @@ -9,6 +9,7 @@ Dependencies: pypandoc: install using `pip install pypandoc` """ + import json import pypandoc as pdoc