Comment in KPT, STRU files #6062
Description
Describe the bug
my STRU file is like this:
# "原子质量" 在进行 DFT 计算时必须写，哪怕在 SCF 中不会用到
ATOMIC_SPECIES
Si 28.085 Si_ONCV_PBE-1.0.upf
# 提供 LCAO 基组所需的 "某种元素的数值原子轨道" 文件名称
# 而如果采用 pw 基组计算，不需要写
NUMERICAL_ORBITAL
Si_gga_8au_60Ry_2s2p1d.orb
# 晶格整体缩放的一个长度因子
# 这里写 1.8 开头的小数意味着接下来的 LATTICE_VECTORS 部分可以写以 Angstrom 为单位的
LATTICE_CONSTANT
1.8897261258369282
# 晶格基矢向量
LATTICE_VECTORS
5.4307000000 0.0000000000 0.0000000000
0.0000000000 5.4307000000 0.0000000000
0.0000000000 0.0000000000 5.4307000000
# "Direct" 表示给出原子位置的方法是分数坐标（或者称为晶格坐标）
# Cartesian(笛卡尔坐标方法)，就是直角坐标系下的坐标
# 元素种类的名称
# 设置原子初始磁矩
# 如果 INPUT 里的 nspin 参数设为 1，则不考虑磁性，这个参数不起作用
# 体系的硅原子个数
# 所有 8 个硅原子的坐标
# 前三个数是坐标
# 之后的(1 1 1)三个数代表允许该原子在对应的 𝑥,𝑦,𝑧 对应方向上移动
# 相反，(0 0 0)表示不允许在对应的方向上移动
# "mag 0.0" 指定每个原子的初始磁矩，若设置此参数，则第 18 行的值将被覆盖
ATOMIC_POSITIONS
Direct
Si
0.0000000000
8
0.0000000000 0.0000000000 0.0000000000 1 1 1 mag 0.0
0.0000000000 0.5000000000 0.5000000000 1 1 1 mag 0.0
0.5000000000 0.0000000000 0.5000000000 1 1 1 mag 0.0
0.5000000000 0.5000000000 0.0000000000 1 1 1 mag 0.0
0.7500000000 0.7500000000 0.2500000000 1 1 1 mag 0.0
0.7500000000 0.2500000000 0.7500000000 1 1 1 mag 0.0
0.2500000000 0.7500000000 0.7500000000 1 1 1 mag 0.0
0.2500000000 0.2500000000 0.2500000000 1 1 1 mag 0.0
but this won't work unless I delete all comments
Expected behavior
can include comments start with # anywhere in this file
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
- Verify the issue is not a duplicate.
- Describe the bug.
- Steps to reproduce.
- Expected behavior.
- Error message.
- Environment details.
- Additional context.
- Assign a priority level (low, medium, high, urgent).
- Assign the issue to a team member.
- Label the issue with relevant tags.
- Identify possible related issues.
- Create a unit test or automated test to reproduce the bug (if applicable).
- Fix the bug.
- Test the fix.
- Update documentation (if necessary).
- Close the issue and inform the reporter (if applicable).