chn/ufo
1
0
Fork 0
mirror of https://github.com/CHN-beta/ufo.git synced 2024-10-22 19:58:44 +08:00
Code Issues Packages Projects Releases Wiki Activity

bug fix

Browse Source
This commit is contained in:
陈浩南 2023-09-27 20:47:49 +08:00
parent 6e741ee944
commit 7f22b4fe3f
1 changed files with 5 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
include/ufo/ufo.impl.hpp
View File

@ -86,7 +86,11 @@ inline Input::Input(std::string filename)
if (AtomPositionInputFile.Format == "yaml")
{
auto node = YAML::LoadFile(AtomPositionInputFile.FileName);
auto points = node["points"].as<std::vector<YAML::Node>>();
std::vector<YAML::Node> points;
if (auto _ = node["points"])
points = _.as<std::vector<YAML::Node>>();
else
points = node["unit_cell"]["points"].as<std::vector<YAML::Node>>();
auto atom_position_to_super_cell = Eigen::MatrixX3d(points.size(), 3);
for (unsigned i = 0; i < points.size(); i++)
for (unsigned j = 0; j < 3; j++)