From b58c9d8c048d4c7cf96834022d431e4e7cb82148 Mon Sep 17 00:00:00 2001 From: nicktianboli Date: Tue, 18 Mar 2025 16:22:44 +0800 Subject: [PATCH 1/2] add github icon link --- docs/conf.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/docs/conf.py b/docs/conf.py index fd8f395..753d2d0 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -48,6 +48,8 @@ html_theme_options = { # 'style_nav_header_background': '#910f0f', 'show_toc_level': 2, + "repository_url": "https://github.com/sail-sg/jrystal", + "use_repository_button": True, } # include the physics package From 75e4bbbbfb8de8af1af45453948700550f15d2cf Mon Sep 17 00:00:00 2001 From: nicktianboli Date: Thu, 20 Mar 2025 10:29:24 +0800 Subject: [PATCH 2/2] fix grid bug --- jrystal/_src/grid.py | 4 ++-- jrystal/grid.py | 2 ++ 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/jrystal/_src/grid.py b/jrystal/_src/grid.py index 0710132..3bff63a 100644 --- a/jrystal/_src/grid.py +++ b/jrystal/_src/grid.py @@ -443,8 +443,8 @@ def g2cell_vectors( ''' grid_sizes = g_vector_grid.shape[:-1] cardinality = g_vectors(jnp.eye(3), grid_sizes) - a = g_vector_grid.reshape([-1, 3]) - b = cardinality.reshape([-1, 3]) + a = cardinality.reshape([-1, 3]) + b = g_vector_grid.reshape([-1, 3]) return jnp.linalg.inv(jnp.linalg.inv(a.T @ a) @ a.T @ b) diff --git a/jrystal/grid.py b/jrystal/grid.py index b5fcac4..069809d 100644 --- a/jrystal/grid.py +++ b/jrystal/grid.py @@ -33,6 +33,7 @@ estimate_max_cutoff_energy, grid_vector_radius, g2cell_vectors, + r2cell_vectors, r2g_vector_grid, g2r_vector_grid, ) @@ -48,6 +49,7 @@ "estimate_max_cutoff_energy", "grid_vector_radius", "g2cell_vectors", + "r2cell_vectors", "r2g_vector_grid", "g2r_vector_grid", ]