yqshao

Intro

ase-gui is the most handy model editor I've used to setup my VASP calculations.

It supports VASP POSCAR/CONTCAR files perfectly and a variety of other formats. The editting features (moving/rotating) are handy for adjusting surface adsorption structues.

Yet, it's a little tricky to get a nice ase-gui on windows mechaines.

• Old versions require pyGTK which is hardly available for windows, I remember attempting with miniconda and official build http://www.pygtk.org/downloads.html, but the process is tedious.
• Newer versions use tk, however the interface is ugly and some functions are not available (Ctrl+R for rotation, and zooming is buggy right now).
• VASP configuration files don't have extentions, meaning it's hard to associate them using the windows options

yqshao

简介

ase-gui 是 ASE中的模型编辑界面，对VASP的结构文件支持较好，且调整结构文件方便。

但在Winodws下安装ase-gui时遇到以下问题

• 旧版本ase-gui依赖pygtk，而pygtk只支持python2，尝试从conda和官方版本 http://www.pygtk.org/downloads.html 安装都比较困难。
• 新版本的ase-gui使用tk作为界面，但界面难看，且旋转的快捷键被取消，windows下缩放存在问题。
• VASP的结构文件没有后缀，无法关联程序打开。

安装

这里使用了msys来安装ase，因为所需的依赖都能直接从包管理器下载

yqshao

Suppose you have such a tensor

a = [0, 0, 0, 1, 1, 2]

and want to know for each i in a it is the nth i in a, that is, to get

b = [0, 1, 2, 0, 1, 0]

Here's the solution:

yqshao

Test report for PR(s) easybuilders/easybuild-easyconfigs#20191

Test result

Build succeeded for 4 out of 4 (4 easyconfigs in total)

Overview of tested easyconfigs (in order)

• SUCCESS Bazel-6.1.0-GCCcore-12.3.0.eb
• SUCCESS protobuf-python-4.23.4-GCCcore-12.3.0.eb
• SUCCESS protobuf-23.4-GCCcore-12.3.0.eb
• SUCCESS TensorFlow-2.15.1-foss-2023a.eb

yqshao

Test report for PR(s) easybuilders/easybuild-easyconfigs#20191

Test result

Build succeeded for 2 out of 2 (2 easyconfigs in total)

Overview of tested easyconfigs (in order)

• SUCCESS Bazel-6.1.0-GCCcore-12.3.0.eb
• SUCCESS TensorFlow-2.15.1-foss-2023a.eb

Time info

yqshao

Test report for PR(s) easybuilders/easybuild-easyconfigs#20191, easyblock PR(s) easybuilders/easybuild-easyblocks#3303

Test result

Build succeeded for 3 out of 5 (5 easyconfigs in total)

Overview of tested easyconfigs (in order)

• SUCCESS Bazel-6.1.0-GCCcore-12.3.0.eb
• SUCCESS grpcio-1.57.0-GCCcore-12.3.0.eb
• SUCCESS ml_dtypes-0.3.2-gfbf-2023a.eb
• **FAIL (unhandled exception: [Errno 28] No space left on device)Traceback (most recent call last):

yqshao

    Building .../events/libevents.jar (15 source files); 0s multiplex-worker
    .../build/lib/analysis:template_expansion_exception; 0s multiplex-worker
    .../build/lib/analysis:config/compilation_mode; 0s multiplex-worker
    .../devtools/build/lib/packages/semantics:semantics; 0s multiplex-worker
    //src/main/java/net/starlark/java/lib/json:json; 0s multiplex-worker ...






yqshao

== 2024-04-11 21:38:04,084 easyblock.py:313 INFO This is EasyBuild 4.9.1 (framework: 4.9.1, easyblocks: 4.9.1) on host vera01-1.
== 2024-04-11 21:38:04,085 easyblock.py:319 INFO This is easyblock PythonBundle from module easybuild.easyblocks.generic.pythonbundle (/apps/Common/software/EasyBuild/4.9.1/lib/python3.6/site-packages/easybuild/easyblocks/generic/pythonbundle.py)
== 2024-04-11 21:38:04,085 easyblock.py:1056 INFO Build dir set to /local/tmp.5967885/TensorFlow/2.15.1/foss-2023a
== 2024-04-11 21:38:04,085 easyblock.py:1113 INFO Software install dir set to /apps/Test2/software/TensorFlow/2.15.1-foss-2023a
== 2024-04-11 21:38:04,085 easyblock.py:1118 INFO Module install dir set to /apps/Test2/fmodules/all
== 2024-04-11 21:38:04,085 easyblock.py:288 INFO Init completed for application name TensorFlow version 2.15.1
== 2024-04-11 21:38:04,085 pythonbundle.py:73 INFO Detection of downloaded extension dependencies is enabled
== 2024-04-11 21:38:04,085 pythonbundle.py:75 INFO exts_default_options: {'buildcmd'

yqshao

tests/lax_numpy_test.py::NumpyUfuncTests::testUfuncInputTypes92 PASSED            [ 54%]
tests/lax_numpy_test.py::NumpyUfuncTests::testUfuncInputTypes93 SKIPPED           [ 54%]
tests/lax_numpy_test.py::NumpyUfuncTests::testUfuncInputTypes94 PASSED            [ 54%]
tests/lax_numpy_test.py::NumpyUfuncTests::testUfuncInputTypes95 PASSED            [ 54%]
tests/lax_numpy_test.py::NumpyUfuncTests::testUfuncInputTypes96 PASSED            [ 54%]
tests/lax_numpy_test.py::NumpyUfuncTests::testUfuncInputTypes97 PASSED            [ 54%]
tests/lax_numpy_test.py::NumpyUfuncTests::testUfuncInputTypes98 PASSED            [ 54%]
tests/lax_numpy_test.py::NumpyUfuncTests::testUfuncInputTypes99 PASSED            [ 54%]
tests/lax_numpy_test.py::NumpyDocTests::test_lax_numpy_docstrings PASSED          [ 54%]
tests/lax_numpy_test.py::NumpyDocTests::test_parse_numpydoc PASSED                [ 54%]

yqshao

Test report for PR(s) easybuilders/easybuild-easyconfigs#20191, easyblock PR(s) easybuilders/easybuild-easyblocks#3303

Test result

Build succeeded for 2 out of 5 (5 easyconfigs in total)

Overview of tested easyconfigs (in order)

• FAIL (build issue) Bazel-6.1.0-GCCcore-12.3.0.eb (partial log available at https://gist.github.com/yqshao/1871ecc81b45d9f640af3fffc6b80d14)
• SUCCESS grpcio-1.57.0-GCCcore-12.3.0.eb
• SUCCESS ml_dtypes-0.3.2-gfbf-2023a.eb
• FAIL (build issue) TensorFlow-2.15.1-foss-2023a.eb (partial log available at https://gist.github.com/yqshao/0ff06238d929e9cb2de622d03ccbf461)