From b55bbd4dfc5544e7403b95ec2f1e23d774959cb0 Mon Sep 17 00:00:00 2001 From: Michele Ceriotti Date: Wed, 5 Jun 2024 01:21:09 +0200 Subject: [PATCH] Tweaks to requirements to compile rith the new ASE --- docs/requirements.txt | 1 + examples/dos-align/environment.yml | 2 +- examples/gaas-map/environment.yml | 4 ++-- examples/lode-linear/environment.yml | 2 +- examples/lpr/environment.yml | 3 +-- examples/path-integrals/environment.yml | 4 ++-- examples/roy-gch/roy-gch.py | 2 +- examples/sample-selection/environment.yml | 4 ++-- 8 files changed, 11 insertions(+), 11 deletions(-) diff --git a/docs/requirements.txt b/docs/requirements.txt index e42d1ccb..7ea2ad0c 100644 --- a/docs/requirements.txt +++ b/docs/requirements.txt @@ -3,3 +3,4 @@ sphinx-gallery sphinx-toggleprompt furo git+https://github.com/lab-cosmo/chemiscope@sphinx-gallery +matplotlib diff --git a/examples/dos-align/environment.yml b/examples/dos-align/environment.yml index 7b8a2c5a..58e31a11 100644 --- a/examples/dos-align/environment.yml +++ b/examples/dos-align/environment.yml @@ -5,7 +5,7 @@ dependencies: - pip - rust > 1.65 - pip: - - ase + - ase==3.22.1 - matplotlib - rascaline @ git+https://github.com/Luthaf/rascaline@ca957642f512e141c7570e987aadc05c7ac71983 - torch diff --git a/examples/gaas-map/environment.yml b/examples/gaas-map/environment.yml index 27afd282..04b5cd74 100644 --- a/examples/gaas-map/environment.yml +++ b/examples/gaas-map/environment.yml @@ -5,8 +5,8 @@ dependencies: - pip - rust >=1.65 - pip: - - ase - - chemiscope + - ase==3.22.1 + - chemiscope @ git+https://github.com/lab-cosmo/chemiscope@sphinx-gallery - matplotlib - metatensor - rascaline @ git+https://github.com/Luthaf/rascaline@ca957642f512e141c7570e987aadc05c7ac71983 diff --git a/examples/lode-linear/environment.yml b/examples/lode-linear/environment.yml index 74144273..27cf94ce 100644 --- a/examples/lode-linear/environment.yml +++ b/examples/lode-linear/environment.yml @@ -5,7 +5,7 @@ dependencies: - pip - rust >=1.65 - pip: - - ase + - ase==3.22.1 - equisolve @ git+https://github.com/lab-cosmo/equisolve.git@c858bedef4b2799eb445e4c92535ee387224089a - matplotlib - metatensor diff --git a/examples/lpr/environment.yml b/examples/lpr/environment.yml index 877dff7c..4c2b74a6 100644 --- a/examples/lpr/environment.yml +++ b/examples/lpr/environment.yml @@ -5,8 +5,7 @@ dependencies: - pip - rust >=1.65 - pip: - - ase - - chemiscope + - ase==3.22.1 - matplotlib - rascaline @ git+https://github.com/Luthaf/rascaline@5c2a79838bda0a52d0fde2fbe65941f4792c4cae - skmatter diff --git a/examples/path-integrals/environment.yml b/examples/path-integrals/environment.yml index 2388afd2..91b6a15b 100644 --- a/examples/path-integrals/environment.yml +++ b/examples/path-integrals/environment.yml @@ -5,8 +5,8 @@ dependencies: - pip - lammps - pip: - - ase + - ase==3.22.1 + - chemiscope @ git+https://github.com/lab-cosmo/chemiscope@sphinx-gallery - ipi - - chemiscope - matplotlib - skmatter diff --git a/examples/roy-gch/roy-gch.py b/examples/roy-gch/roy-gch.py index 34687f53..3c4ba59b 100644 --- a/examples/roy-gch/roy-gch.py +++ b/examples/roy-gch/roy-gch.py @@ -5,7 +5,7 @@ :Authors: Michele Ceriotti `@ceriottm `_ This notebook analyzes the structures of 264 polymorphs of ROY, from -`Beran et Al, Chemical Science + `Beran et Al, Chemical Science (2022) `__, comparing the conventional density-energy convex hull with a Generalized Convex Hull (GCH) analysis (see `Anelli et al., Phys. Rev. Materials diff --git a/examples/sample-selection/environment.yml b/examples/sample-selection/environment.yml index 48eabd61..c8a4d628 100644 --- a/examples/sample-selection/environment.yml +++ b/examples/sample-selection/environment.yml @@ -5,8 +5,8 @@ dependencies: - pip - rust >=1.65 - pip: - - ase - - chemiscope + - ase==3.22.1 + - chemiscope @ git+https://github.com/lab-cosmo/chemiscope@sphinx-gallery - matplotlib - metatensor - rascaline @ git+https://github.com/Luthaf/rascaline@ca957642f512e141c7570e987aadc05c7ac71983