From 1c4a3eea5376397609f9f7fe60f52582bf4b7154 Mon Sep 17 00:00:00 2001
From: chn <chn@chn.moe>
Date: Tue, 3 Sep 2024 15:10:46 +0800
Subject: [PATCH] packages.ufo: add a test

---
 packages/ufo/.gitignore             |  1 -
 packages/ufo/CMakeLists.txt         |  6 ++++
 packages/ufo/doc/README.md          | 45 +++++++++++++++++++++++++++++
 packages/ufo/include/ufo/unfold.hpp |  2 +-
 packages/ufo/test/fold/config.yaml  | 11 +++++++
 packages/ufo/test/fold/output.yaml  |  7 +++++
 6 files changed, 70 insertions(+), 2 deletions(-)
 delete mode 100644 packages/ufo/.gitignore
 create mode 100644 packages/ufo/doc/README.md
 create mode 100644 packages/ufo/test/fold/config.yaml
 create mode 100644 packages/ufo/test/fold/output.yaml

diff --git a/packages/ufo/.gitignore b/packages/ufo/.gitignore
deleted file mode 100644
index 9daeafb9..00000000
--- a/packages/ufo/.gitignore
+++ /dev/null
@@ -1 +0,0 @@
-test
diff --git a/packages/ufo/CMakeLists.txt b/packages/ufo/CMakeLists.txt
index 8f4c948a..619c529a 100644
--- a/packages/ufo/CMakeLists.txt
+++ b/packages/ufo/CMakeLists.txt
@@ -25,3 +25,9 @@ install(TARGETS ufo RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR})
 get_property(ImportedTargets DIRECTORY "${CMAKE_SOURCE_DIR}" PROPERTY IMPORTED_TARGETS)
 message("Imported targets: ${ImportedTargets}")
 message("List of compile features: ${CMAKE_CXX_COMPILE_FEATURES}")
+
+include(CTest)
+add_test(NAME fold COMMAND ufo fold ${PROJECT_SOURCE_DIR}/test/fold/config.yaml)
+add_test(NAME fold-compare COMMAND ${CMAKE_COMMAND} -E compare_files fold-output.yaml
+  ${PROJECT_SOURCE_DIR}/test/fold/output.yaml)
+set_tests_properties(fold-compare PROPERTIES DEPENDS fold)
diff --git a/packages/ufo/doc/README.md b/packages/ufo/doc/README.md
new file mode 100644
index 00000000..aa5d6bdb
--- /dev/null
+++ b/packages/ufo/doc/README.md
@@ -0,0 +1,45 @@
+分为几个功能：
+
+* fold：根据要计算的单胞的 q 点路径，计算超胞中对应的 q 点路径，生成的路径再交给 phonopy 计算。
+* unfold：根据 phonopy 计算的结果，将超胞的结果展开到单胞中。
+* plot：对计算结果画图。
+
+主要的输入输出格式均为 yaml。对于数据特别大的情况，也可以从 hdf5 中读取一部分数据或者将一部分数据写入到 hdf5 文件中。
+
+# fold
+
+## 输入
+
+```yaml
+# 三个整数组成的向量，表示从单胞到超胞，三个晶格矢量的倍数
+# 必写
+SuperCellMultiplier: [2, 2, 2]
+# 一个变换矩阵，表明超胞经历了怎样的扭曲。
+# 可选，默认值为单位矩阵
+SuperCellDeformation: [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
+# 一个由三个浮点数组成的向量，表示考虑的 q 点
+# 必写
+Qpoints:
+  - [0, 0, 0]
+  - [0.1, 0, 0]
+  - [0.2, 0, 0]
+  - [0.3, 0, 0]
+  - [0.4, 0, 0]
+  - [0.5, 0, 0]
+# 一个 DataFile 类型的对象，表明输出结果到哪个文件
+# 必写
+OutputFile:
+```
+
+## 输出
+
+```yaml
+# 得到的 q 点坐标
+Qpoints:
+  - [0, 0, 0]
+  - [0.1, 0, 0]
+  - [0.2, 0, 0]
+  - [0.3, 0, 0]
+  - [0.4, 0, 0]
+  - [0.5, 0, 0]
+```
diff --git a/packages/ufo/include/ufo/unfold.hpp b/packages/ufo/include/ufo/unfold.hpp
index c53dc00c..5ef6e8c4 100644
--- a/packages/ufo/include/ufo/unfold.hpp
+++ b/packages/ufo/include/ufo/unfold.hpp
@@ -18,7 +18,7 @@ namespace ufo
         Eigen::Matrix3d PrimativeCell;
         // 单胞到超胞的格矢转换时用到的矩阵
         // SuperCellMultiplier 是一个三维列向量且各个元素都是整数，表示单胞在各个方向扩大到多少倍之后，可以得到和超胞一样的体积
-        // SuperCsolver.hpp>mation 是一个行列式为 1 的矩阵，它表示经过 SuperCellMultiplier 扩大后，还需要怎样的变换才能得到超胞
+        // SuperCellDeformation 是一个行列式为 1 的矩阵，它表示经过 SuperCellMultiplier 扩大后，还需要怎样的变换才能得到超胞
         // SuperCell = (SuperCellDeformation * SuperCellMultiplier.asDiagonal()) * PrimativeCell
         // ReciprocalPrimativeCell = (SuperCellDeformation * SuperCellMultiplier.asDiagonal()).transpose()
         //  * ReciprocalSuperCell
diff --git a/packages/ufo/test/fold/config.yaml b/packages/ufo/test/fold/config.yaml
new file mode 100644
index 00000000..d4065318
--- /dev/null
+++ b/packages/ufo/test/fold/config.yaml
@@ -0,0 +1,11 @@
+SuperCellMultiplier: [ 2, 2, 2 ]
+Qpoints:
+  - [0, 0, 0]
+  - [0.1, 0, 0]
+  - [0.2, 0, 0]
+  - [0.3, 0, 0]
+  - [0.4, 0, 0]
+  - [0.5, 0, 0]
+OutputFile:
+  Filename: fold-output.yaml
+  Format: yaml
diff --git a/packages/ufo/test/fold/output.yaml b/packages/ufo/test/fold/output.yaml
new file mode 100644
index 00000000..0e18a140
--- /dev/null
+++ b/packages/ufo/test/fold/output.yaml
@@ -0,0 +1,7 @@
+Qpoints:
+  - [ 0.00000000, 0.00000000, 0.00000000 ]
+  - [ 0.20000000, 0.00000000, 0.00000000 ]
+  - [ 0.40000000, 0.00000000, 0.00000000 ]
+  - [ 0.60000000, 0.00000000, 0.00000000 ]
+  - [ 0.80000000, 0.00000000, 0.00000000 ]
+  - [ 0.00000000, 0.00000000, 0.00000000 ]