文章 | 北辞

在 Windows 中使用 Bash shell

概述：Git Bash 内置了 Vim 和多数 Linux 命令，使用 Git Bash 为默认终端能提高 Win 端终端操作文件的效率
本文语雀地址：https://www.yuque.com/achuan-2/blog/eu4rbz
本文博客地址：https://achuan-2.github.io/posts/be43.html source: https://zhuanlan.zhihu.com/p/418321777

Northword大约 8 分钟

VASP 运行中的错误

Error EDDDAV: Call to ZHEGV failed. Returncode = xx

这是对角化例程的错误。您可以尝试切换到不同的方法（即 ALGO）或使用倒数第二步的位置而不是最后一步。查看结构（例如在 VESTA 中）以确保它仍然看起来像您期望的那样也很有帮助。偶尔会发生两个原子在弛豫过程中彼此靠近的情况。特别要检查离子循环内的所有电子迭代是否收敛。

参考：Re: on solving "Error EDDDAV: Call to ZHEGV failed. Returncode = xx" (vasp.at)

Northword小于 1 分钟

Openmpi

各种乱七八糟的报错

libi40iw-i40iw_ucreate_qp: failed to create QP, unsupported QP type: 0x4
--------------------------------------------------------------------------
Failed to create a queue pair (QP):

Hostname: compute-0-9
Requested max number of outstanding WRs in the SQ:                1
Requested max number of outstanding WRs in the RQ:                2
Requested max number of SGEs in a WR in the SQ:                   511
Requested max number of SGEs in a WR in the RQ:                   511
Requested max number of data that can be posted inline to the SQ: 0
Error:    File exists

Check requested attributes.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
Open MPI has detected that there are UD-capable Verbs devices on your
system, but none of them were able to be setup properly.  This may
indicate a problem on this system.

You job will continue, but Open MPI will ignore the "ud" oob component
in this run.

Hostname: compute-0-9
--------------------------------------------------------------------------

Northword小于 1 分钟

POSCAR 与其他格式互转

将 POSCAR 转换为 xsd 格式文件

该方法依赖 ASE。

ASE 的 `ase.io.read()` 与 `ase.io.write()`

ase.io.read() 与 ase.io.write()，文档见 File input and output — ASE documentation (dtu.dk)

Northword大约 2 分钟

Office 安装

使用 Office Tool Plus 下载、部署 Office，使用 KMS 激活。

下载安装 Office 有多种途径，可以从 office 官网下载安装，也可以从 Windiws 应用商店下载安装，但这些方法无法自定义安装组件，所以更推荐使用 Office Tool Plus（下简称为 OTP）进行部署。

OTP 下载

下载 | Office Tool Plus 官方网站 (landian.vip)

Northword小于 1 分钟

X 射线吸收谱

download form 精品干货：X射线吸收谱基础知识（一） - 哔哩哔哩 (bilibili.com)

撰文：LY & CWX 编辑：DJ

前言：

随着同步辐射光源的建造，X 射线吸收谱学方法（XAS）得到了前所未有的发展，在物质结构表征（包括原子结构及电子结构等）、理化性能解释（比如单原子催化剂位点研究、In-situ/operando 测试等）都发挥着越来越重要的作用，前沿研究中都经常看见其身影。一直以来，可以说 XAFS 都是基于同步辐射的各种表征手段中同步辐射技术中应用范围最广泛广的技术之一。

Northword大约 6 分钟

pip 换源

国内源

新版 ubuntu 要求使用 https 源，要注意。

清华：https://pypi.tuna.tsinghua.edu.cn/simple
阿里云：http://mirrors.aliyun.com/pypi/simple/
中国科技大学 https://pypi.mirrors.ustc.edu.cn/simple/
华中理工大学：http://pypi.hustunique.com/
山东理工大学：http://pypi.sdutlinux.org/
豆瓣：http://pypi.douban.com/simple/
淘宝：http://npm.taobao.org/mirrors/python/

Northword小于 1 分钟

pip 报错

找不到指定文件

安装软件时的“找不到指定文件”，由 python 版本、pip 获得的包版本与当前 python 版本、系统不一致导致的。

课题组一个同学安装 ase 时遇到以下报错，

C:\Users\admin>pip install ase -i https://pypi.tuna.tsinghua.edu.cn/simple
Defaulting to user installation because normal site-packages is not writeable
Looking in indexes: https://pypi.tuna.tsinghua.edu.cn/simple
Collecting ase
  Using cached https://pypi.tuna.tsinghua.edu.cn/packages/38/b0/3c0a7afaf66274588216c251376ac2bea0269eb7a5e1da77521811060553/ase-3.22.1-py3-none-any.whl (2.2 MB)
Collecting matplotlib>=3.1.0
  Using cached https://pypi.tuna.tsinghua.edu.cn/packages/ec/ae/82960a8135b2f5e7102e9538bed8a791525bb19cbee65326467f43af5d0c/matplotlib-3.6.0-cp311-cp311-win_amd64.whl (7.2 MB)
Collecting numpy>=1.15.0
  Using cached https://pypi.tuna.tsinghua.edu.cn/packages/2e/bd/286dacf2655c4db1a5076390337c746452a08def20daa53b4903722545d2/numpy-1.23.3-cp311-cp311-win_amd64.whl (14.6 MB)
Collecting scipy>=1.1.0
  Using cached https://pypi.tuna.tsinghua.edu.cn/packages/db/af/16906139f52bc6866c43401869ce247662739ad71afa11c6f18505eb0546/scipy-1.9.1.tar.gz (42.0 MB)
  Installing build dependencies ... done
  Getting requirements to build wheel ... error
  error: subprocess-exited-with-error

  × Getting requirements to build wheel did not run successfully.
  │ exit code: 1
  ╰─> [55 lines of output]
      The Meson build system
      Version: 0.62.2
      Source dir: C:\Users\admin\AppData\Local\Temp\pip-install-hnc68765\scipy_9107fc1b1e9e4610afdf71a4f31e69fd
      Build dir: C:\Users\admin\AppData\Local\Temp\pip-install-hnc68765\scipy_9107fc1b1e9e4610afdf71a4f31e69fd\.mesonpy-iocfb37s\build
      Build type: native build
      Project name: SciPy
      Project version: 1.9.1
      WARNING: Failed to activate VS environment: Could not find C:\Program Files (x86)\Microsoft Visual Studio\Installer\vswhere.exe

      ..\..\meson.build:1:0: ERROR: Unknown compiler(s): [['icl'], ['cl'], ['cc'], ['gcc'], ['clang'], ['clang-cl'], ['pgcc']]
      The following exception(s) were encountered:
      Running "icl " gave "[WinError 2] 系统找不到指定的文件。"
      Running "cl /?" gave "[WinError 2] 系统找不到指定的文件。"
      Running "cc --version" gave "[WinError 2] 系统找不到指定的文件。"
      Running "gcc --version" gave "[WinError 2] 系统找不到指定的文件。"
      Running "clang --version" gave "[WinError 2] 系统找不到指定的文件。"
      Running "clang-cl /?" gave "[WinError 2] 系统找不到指定的文件。"
      Running "pgcc --version" gave "[WinError 2] 系统找不到指定的文件。"

      A full log can be found at C:\Users\admin\AppData\Local\Temp\pip-install-hnc68765\scipy_9107fc1b1e9e4610afdf71a4f31e69fd\.mesonpy-iocfb37s\build\meson-logs\meson-log.txt
      + meson setup --native-file=C:\Users\admin\AppData\Local\Temp\pip-install-hnc68765\scipy_9107fc1b1e9e4610afdf71a4f31e69fd\.mesonpy-native-file.ini -Ddebug=false -Doptimization=2 --prefix=C:\Program Files\Python311 C:\Users\admin\AppData\Local\Temp\pip-install-hnc68765\scipy_9107fc1b1e9e4610afdf71a4f31e69fd C:\Users\admin\AppData\Local\Temp\pip-install-hnc68765\scipy_9107fc1b1e9e4610afdf71a4f31e69fd\.mesonpy-iocfb37s\build
      Traceback (most recent call last):
        File "C:\Program Files\Python311\Lib\site-packages\pip\_vendor\pep517\in_process\_in_process.py", line 363, in <module>
          main()
        File "C:\Program Files\Python311\Lib\site-packages\pip\_vendor\pep517\in_process\_in_process.py", line 345, in main
          json_out['return_val'] = hook(**hook_input['kwargs'])
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
        File "C:\Program Files\Python311\Lib\site-packages\pip\_vendor\pep517\in_process\_in_process.py", line 130, in get_requires_for_build_wheel
          return hook(config_settings)
                 ^^^^^^^^^^^^^^^^^^^^^
        File "C:\Users\admin\AppData\Local\Temp\pip-build-env-s4svfkf_\overlay\Lib\site-packages\mesonpy\__init__.py", line 923, in get_requires_for_build_wheel
          with _project(config_settings) as project:
        File "C:\Program Files\Python311\Lib\contextlib.py", line 137, in __enter__
          return next(self.gen)
                 ^^^^^^^^^^^^^^
        File "C:\Users\admin\AppData\Local\Temp\pip-build-env-s4svfkf_\overlay\Lib\site-packages\mesonpy\__init__.py", line 902, in _project
          with Project.with_temp_working_dir(
        File "C:\Program Files\Python311\Lib\contextlib.py", line 137, in __enter__
          return next(self.gen)
                 ^^^^^^^^^^^^^^
        File "C:\Users\admin\AppData\Local\Temp\pip-build-env-s4svfkf_\overlay\Lib\site-packages\mesonpy\__init__.py", line 547, in with_temp_working_dir
          yield cls(source_dir, tmpdir, build_dir)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
        File "C:\Users\admin\AppData\Local\Temp\pip-build-env-s4svfkf_\overlay\Lib\site-packages\mesonpy\__init__.py", line 463, in __init__
          self._configure(reconfigure=bool(build_dir) and not native_file_mismatch)
        File "C:\Users\admin\AppData\Local\Temp\pip-build-env-s4svfkf_\overlay\Lib\site-packages\mesonpy\__init__.py", line 494, in _configure
          self._meson(
        File "C:\Users\admin\AppData\Local\Temp\pip-build-env-s4svfkf_\overlay\Lib\site-packages\mesonpy\__init__.py", line 477, in _meson
          return self._proc('meson', *args)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^
        File "C:\Users\admin\AppData\Local\Temp\pip-build-env-s4svfkf_\overlay\Lib\site-packages\mesonpy\__init__.py", line 472, in _proc
          subprocess.check_call(list(args))
        File "C:\Program Files\Python311\Lib\subprocess.py", line 413, in check_call
          raise CalledProcessError(retcode, cmd)
      subprocess.CalledProcessError: Command '['meson', 'setup', '--native-file=C:\\Users\\admin\\AppData\\Local\\Temp\\pip-install-hnc68765\\scipy_9107fc1b1e9e4610afdf71a4f31e69fd\\.mesonpy-native-file.ini', '-Ddebug=false', '-Doptimization=2', '--prefix=C:\\Program Files\\Python311', 'C:\\Users\\admin\\AppData\\Local\\Temp\\pip-install-hnc68765\\scipy_9107fc1b1e9e4610afdf71a4f31e69fd', 'C:\\Users\\admin\\AppData\\Local\\Temp\\pip-install-hnc68765\\scipy_9107fc1b1e9e4610afdf71a4f31e69fd\\.mesonpy-iocfb37s\\build']' returned non-zero exit status 1.
      [end of output]

  note: This error originates from a subprocess, and is likely not a problem with pip.
error: subprocess-exited-with-error

× Getting requirements to build wheel did not run successfully.
│ exit code: 1
╰─> See above for output.

note: This error originates from a subprocess, and is likely not a problem with pip.

Northword大约 7 分钟

Raman

波数与波长成反比，波数是指单位长度内的周波数，这里的单位长度一般是 1 厘米（ $cm^{-1}$ ）。

Northword小于 1 分钟

SEM

Northword小于 1 分钟

...

跳转到:

在 Windows 中使用 Bash shell

VASP 运行中的错误

Error EDDDAV: Call to ZHEGV failed. Returncode = xx

Openmpi

各种乱七八糟的报错

POSCAR 与其他格式互转

将 POSCAR 转换为 xsd 格式文件

ASE 的 ase.io.read() 与 ase.io.write()

Office 安装

OTP 下载

X 射线吸收谱

pip 换源

国内源

pip 报错

找不到指定文件

Raman

SEM

ASE 的 `ase.io.read()` 与 `ase.io.write()`