add unfold test

2024-12-02 18:27:40 +08:00
parent db1d3befd6
commit 7b4ea3bbf3
10 changed files with 34 additions and 5 deletions
--- a/test/unfold/.gitattributes
+++ b/test/unfold/.gitattributes
@@ -0,0 +1 @@
+*phonopy.yaml filter=lfs diff=lfs merge=lfs -text
--- a/test/unfold/.gitignore
+++ b/test/unfold/.gitignore
@@ -0,0 +1 @@
+unfold-output.zpp
--- a/test/unfold/config.yaml
+++ b/test/unfold/config.yaml
@@ -0,0 +1,12 @@
+SuperCellMultiplier: [4, 4, 1]
+SuperCellDeformation:
+  - [ 1, 0, 0 ]
+  - [ 0.5, 1, 0 ]
+  - [ 0, 0, 1 ]
+PrimativeCellBasisNumber: [ 8, 8, 8 ]
+PrimativePhonopy: primitive-phonopy.yaml
+PrimativeQpoint: primitive-band.hdf5
+SuperPhonopy: super-phonopy.yaml
+SuperQpoint: super-qpoints.hdf5
+OutputFile: unfold-output.zpp
+
--- a/test/unfold/primitive-band.hdf5
+++ b/test/unfold/primitive-band.hdf5
--- a/test/unfold/primitive-phonopy.yaml
+++ b/test/unfold/primitive-phonopy.yaml
--- a/test/unfold/super-phonopy.yaml
+++ b/test/unfold/super-phonopy.yaml
--- a/test/unfold/super-qpoints.hdf5
+++ b/test/unfold/super-qpoints.hdf5
				`@@ -0,0 +1 @@`
				`*phonopy.yaml filter=lfs diff=lfs merge=lfs -text`