From 6179824ebd550b7ef09feb40eaf02f310a94e2f7 Mon Sep 17 00:00:00 2001 From: Duo <50307526+iProzd@users.noreply.github.com> Date: Mon, 26 Feb 2024 01:56:49 +0800 Subject: [PATCH] Add spin data and se_e2_a examples --- .../spin/data_reformat/data_0/set.000/box.npy | Bin 0 -> 4448 bytes .../data_reformat/data_0/set.000/coord.npy | Bin 0 -> 46208 bytes .../data_reformat/data_0/set.000/energy.npy | Bin 0 -> 608 bytes .../data_reformat/data_0/set.000/force.npy | Bin 0 -> 46208 bytes .../data_0/set.000/force_mag.npy | Bin 0 -> 46208 bytes .../data_reformat/data_0/set.000/spin.npy | Bin 0 -> 46208 bytes examples/spin/data_reformat/data_0/type.raw | 32 ++++++ .../spin/data_reformat/data_0/type_map.raw | 2 + .../spin/data_reformat/data_1/set.000/box.npy | Bin 0 -> 4448 bytes .../data_reformat/data_1/set.000/coord.npy | Bin 0 -> 46208 bytes .../data_reformat/data_1/set.000/energy.npy | Bin 0 -> 608 bytes .../data_reformat/data_1/set.000/force.npy | Bin 0 -> 46208 bytes .../data_1/set.000/force_mag.npy | Bin 0 -> 46208 bytes .../data_reformat/data_1/set.000/spin.npy | Bin 0 -> 46208 bytes examples/spin/data_reformat/data_1/type.raw | 32 ++++++ .../spin/data_reformat/data_1/type_map.raw | 2 + .../spin/data_reformat/data_2/set.000/box.npy | Bin 0 -> 2360 bytes .../data_reformat/data_2/set.000/coord.npy | Bin 0 -> 23936 bytes .../data_reformat/data_2/set.000/energy.npy | Bin 0 -> 376 bytes .../data_reformat/data_2/set.000/force.npy | Bin 0 -> 23936 bytes .../data_2/set.000/force_mag.npy | Bin 0 -> 23936 bytes .../data_reformat/data_2/set.000/spin.npy | Bin 0 -> 23936 bytes examples/spin/data_reformat/data_2/type.raw | 32 ++++++ .../spin/data_reformat/data_2/type_map.raw | 2 + examples/spin/se_e2_a/input_torch.json | 91 ++++++++++++++++++ 25 files changed, 193 insertions(+) create mode 100644 examples/spin/data_reformat/data_0/set.000/box.npy create mode 100644 examples/spin/data_reformat/data_0/set.000/coord.npy create mode 100644 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