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82ad565448
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AtomTranslation 改为以超胞晶格矢为单位，而不是以埃为单位
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2026-01-08 12:36:14 +08:00 |
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cb7dd54e7f
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一些小修改，应该不影响结果
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2026-01-08 12:36:14 +08:00 |
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19736049c9
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fix build
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2026-01-05 15:21:35 +08:00 |
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dc6b431bf9
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fix raman tensor scaling
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2025-11-05 12:05:12 +08:00 |
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32febb2843
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Revert "fix raman tensor calculation scaling"
This reverts commit a54e769b24.
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2025-11-05 12:02:52 +08:00 |
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a54e769b24
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fix raman tensor calculation scaling
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2025-11-05 11:37:44 +08:00 |
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8a137d5342
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a little improvement in code (should not change result)
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2025-10-11 14:45:59 +08:00 |
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b21a8fb198
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Revert "fix raman"
This reverts commit 2ddfca800a.
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2025-10-11 10:18:55 +08:00 |
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2ddfca800a
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fix raman
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2025-10-10 16:29:16 +08:00 |
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745353d089
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project-to-atom: fix
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2025-04-01 18:15:43 +08:00 |
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c4c549c669
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project-to-atom: add test
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2025-04-01 17:30:01 +08:00 |
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388c77db5f
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remove unused config
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2025-04-01 17:22:26 +08:00 |
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d4578c7991
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fix
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2024-12-24 17:47:02 +08:00 |
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f871c28768
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修改拉曼输出文件布局
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2024-12-22 15:53:11 +08:00 |
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d584951fd7
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fix raman, add test
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2024-12-04 15:21:09 +08:00 |
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6e64054ffc
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fix
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2024-12-03 19:11:48 +08:00 |
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0c073b73b5
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clean up
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2024-12-03 18:15:28 +08:00 |
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bf3c8430ed
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解决bug
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2024-12-03 17:56:22 +08:00 |
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eb6b903417
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写了 project_to_mode 但还没调试好
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2024-12-03 16:25:17 +08:00 |
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3f98ce8378
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add zpp-to-yaml test
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2024-12-02 18:51:17 +08:00 |
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7b4ea3bbf3
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add unfold test
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2024-12-02 18:27:40 +08:00 |
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db1d3befd6
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重构
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2024-12-02 15:47:33 +08:00 |
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b94823f8aa
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add raman support
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2024-11-24 22:13:29 +08:00 |
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28e4d29f2c
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init
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2024-11-21 16:18:06 +08:00 |
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d1432c7591
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add readme
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2024-04-18 22:31:53 +08:00 |
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3c4f60bf8f
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统一外部数据的读取
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2023-10-12 17:58:13 +08:00 |
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4b2971d54d
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add solver.cpp
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2023-10-12 17:31:58 +08:00 |
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9721976e4c
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fix hdf5 read/write bug
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2023-10-12 17:28:42 +08:00 |
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7cf384bf6c
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plot: rename Source to UnfoldedData
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2023-10-12 17:16:56 +08:00 |
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f1720c425d
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filter value < 0.05 in plot
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2023-10-10 19:24:32 +08:00 |
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161c4c861c
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use blue color
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2023-10-10 17:12:59 +08:00 |
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1d4d021bfc
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fix
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2023-10-09 14:20:14 +08:00 |
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f4a20a84ea
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plot 允许导出数据
使用统一的 hdf5 和 zpp 读写函数
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2023-10-09 13:40:19 +08:00 |
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2460c298c7
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adjust figure resolution
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2023-10-08 15:34:23 +08:00 |
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e740ef87cb
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使用真实距离来计算画图时的 x 轴坐标
fix y_ticks
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2023-10-07 20:18:19 +08:00 |
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ff3b69fede
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调整画图代码
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2023-10-07 18:30:38 +08:00 |
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2267c82f0f
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调整画图，允许设置 y 轴刻度
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2023-10-07 17:55:19 +08:00 |
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38e062dad4
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bug fix
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2023-10-07 17:21:04 +08:00 |
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e078cea43c
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不再平移 Q 点
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2023-10-07 15:52:49 +08:00 |
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f74258e8fc
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增加更多测试数据
统一 QPoint 为 Qpoint
fold 不再需要输入 PrimativeCell
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2023-10-07 15:03:56 +08:00 |
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e60054579e
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unfold 计算反折叠后的 Q 点位置时, 不需要 PrimativeCell
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2023-10-06 20:58:27 +08:00 |
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deb2ea03b5
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merge fold into main
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2023-10-06 20:22:38 +08:00 |
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81f9b732ad
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修正一个插值时的错误
添加更多测试
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2023-10-06 15:53:09 +08:00 |
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3178d8acc3
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bug fix
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2023-10-05 20:59:28 +08:00 |
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7590a2fb4a
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fix
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2023-10-05 20:32:45 +08:00 |
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507338cca2
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add hdf5 output support
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2023-10-05 19:38:27 +08:00 |
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73cefd917c
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fix minor bug
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2023-10-05 16:38:35 +08:00 |
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29cdc32ec0
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merge plot into main
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2023-10-05 16:20:53 +08:00 |
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ed60d9ab05
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整理构建逻辑
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2023-09-30 19:38:01 +08:00 |
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a8987bcbfd
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remove unneeded eval()
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2023-09-29 19:10:12 +08:00 |
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