 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 6 | 1/1 | 返回列表 |
| 查看: 1346 | 回復(fù): 5 | ||
1xiaohua1木蟲 (正式寫手)
|
[求助]
求一個 linux版本的p4vasp 已有1人參與
|
| 各位朋友，由于無法登錄p4vasp官網(wǎng)，求一個 linux版本的p4vasp 1217467061@qq.com |
回復(fù)此樓» 猜你喜歡
264求調(diào)劑
已經(jīng)有7人回復(fù)
-
085600 材料與化工 298
已經(jīng)有8人回復(fù)
-
266求調(diào)劑
已經(jīng)有5人回復(fù)
-
0854總分272
已經(jīng)有6人回復(fù)
-
EST拒稿重投
已經(jīng)有3人回復(fù)
-
歡迎采礦、地質(zhì)、巖土、計算機、人工智能等專業(yè)的同學報考
已經(jīng)有11人回復(fù)
-
0703化學學碩 288分
已經(jīng)有4人回復(fù)
-
接收調(diào)劑
已經(jīng)有23人回復(fù)
-
化學 0703求調(diào)劑 總分293 一志愿211
已經(jīng)有3人回復(fù)
-
304分材料專碩求調(diào)劑
已經(jīng)有5人回復(fù)
1xiaohua1
木蟲 (正式寫手)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 2036.9
- 紅花: 1
- 帖子: 452
- 在線: 242.1小時
- 蟲號: 1473445
- 注冊: 2011-11-02
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
2樓2024-10-28 16:55:02
rlafite
木蟲 (正式寫手)
- 應(yīng)助: 189 (高中生)
- 金幣: 9870.1
- 紅花: 28
- 沙發(fā): 1
- 帖子: 886
- 在線: 339.2小時
- 蟲號: 4563202
- 注冊: 2016-04-02
- 性別: GG
- 專業(yè): 同步輻射技術(shù)及其應(yīng)用
1xiaohua13樓2024-10-31 00:15:35
1xiaohua1
木蟲 (正式寫手)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 2036.9
- 紅花: 1
- 帖子: 452
- 在線: 242.1小時
- 蟲號: 1473445
- 注冊: 2011-11-02
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
4樓2024-10-31 20:54:32
rlafite
木蟲 (正式寫手)
- 應(yīng)助: 189 (高中生)
- 金幣: 9870.1
- 紅花: 28
- 沙發(fā): 1
- 帖子: 886
- 在線: 339.2小時
- 蟲號: 4563202
- 注冊: 2016-04-02
- 性別: GG
- 專業(yè): 同步輻射技術(shù)及其應(yīng)用
【答案】應(yīng)助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
1xiaohua1: 金幣+50, ★★★★★最佳答案 2024-11-01 10:32:08
1xiaohua1: 金幣+50, ★★★★★最佳答案 2024-11-01 10:32:08
|
https://pypi.org/project/py4vasp/ Installation We use the poetry dependency manager which takes care of all dependencies and maintains a virtual environment to check the code. If you want to test something in the virtual environment, just use e.g. poetry run jupyter-notebook. We recommend installing py4vasp in a conda environment to resolve issues related to installing mdtraj with pip. To do this please use the following steps. The last step will test whether everything worked conda create --name py4vasp-env python=3.8 git clone git@github.com:vasp-dev/py4vasp.git pip install poetry poetry install conda install -c conda-forge mdtraj poetry run pytest Note that this will install py4vasp into the conda environment. This isolates the code from all packages you have installed in other conda environments. Using poetry makes sure that when you modify the code all the relevant dependencies are tracked. py4vasp core If you want to use py4vasp to develop your own scripts, you may want to limit the amount of external dependencies. To this end, we provide alternative configuration files that only install numpy, h5py, and the development dependencies. To install this core package replace the configurations files in the root folder with the ones in the core folder cp core/* . Then you can install py4vasp with the same steps as above. Alternatively, since py4vasp-core does not use mdtraj, you can also install everything in a virtual environment mangaged by poetry pip install poetry poetry install poetry run pytest Note that some tests will be skipped because they require the external packages to run. If you want to exclude even the development dependencies, you can run poetry install --without dev for the minimal installation. Code style Code style is enforced, but is not something the developer should spend time on, so we decided on using black and isort. Please run black src tests isort src tests before committing the code. This will autoformat your code and sort the import statements in a consistent order. If you would like this code formatting to be done along with each commit, you can run pre-commit install Contributing to py4vasp We welcome contributions to py4vasp. To improve the code please follow this workflow Create an issue for the bugfix or feature you plan to work on, this gives the option to provide some input before work is invested. Implement your work in a fork of the repository and create a pull request for it. Please make sure to test your code thoroughly and commit the tests in the pull request in the tests directory. In the message to your merge request mention the issue the code attempts to solve. We will try to include your merge request rapidly when all the tests pass and your code is covered by tests. Please limit the size of a pull request to approximately 200 lines of code otherwise reviewing the changes gets unwieldy. Prefer splitting the work into multiple smaller chunks if necessary. |
» 本帖已獲得的紅花（最新10朵）
5樓2024-11-01 00:33:34
1xiaohua1
木蟲 (正式寫手)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 2036.9
- 紅花: 1
- 帖子: 452
- 在線: 242.1小時
- 蟲號: 1473445
- 注冊: 2011-11-02
- 專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
6樓2024-11-01 10:32:20
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 1xiaohua1 的主題更新
| 6 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 085600 材料與化工 298 +8 | 小西笑嘻嘻 2026-03-03 | 8/400 |
|
|---|---|---|---|---|
|
[考研] 接收調(diào)劑 +15 | 津萌津萌 2026-03-02 | 23/1150 |
|
|
|
[考研] 304分材料專碩求調(diào)劑 +3 | qiuzhigril 2026-03-03 | 5/250 |
|
|
|
[考研] 復(fù)試調(diào)劑 +4 | 杰尼龜aaa 2026-03-03 | 4/200 |
|
|
|
[考研] 0856材料工程，初試313調(diào)劑 +7 | 賣個關(guān)子吧 2026-03-03 | 7/350 |
|
|
|
[考研] 298求調(diào)劑一志愿中海洋 +3 | lour. 2026-03-03 | 3/150 |
|
|
|
[考研] 理學，工學，農(nóng)學調(diào)劑，少走彎路，這里歡迎您！ +8 | likeihood 2026-03-02 | 11/550 |
|
|
|
[考研] 290求調(diào)劑 +9 | ErMiao1020 2026-03-02 | 9/450 |
|
|
|
[考研] 266材料化工求調(diào)劑 +3 | 哇塞王帥 2026-03-03 | 3/150 |
|
|
|
[考研] 材料工程269求調(diào)劑 +5 | 白刺玫 2026-03-02 | 5/250 |
|
|
|
[考研] 一志愿東北大學化學314分求調(diào)劑 +5 | lr1212.. 2026-03-02 | 5/250 |
|
|
|
[考研] 材料學碩318求調(diào)劑 +15 | February_Feb 2026-03-01 | 17/850 |
|
|
|
[考研] 268求調(diào)劑 +6 | 好運連綿不絕 2026-03-02 | 6/300 |
|
|
|
[考研]
材料325求調(diào)劑
 30+3
|
mariusuki 2026-03-02 | 7/350 |
|
|
|
[考研] 085600求調(diào)劑 +4 | LRZZZZZZ 2026-03-02 | 5/250 |
|
|
|
[考博] 26超級電容器申博 +3 | dhdjdjend 2026-02-25 | 3/150 |
|
|
|
[考博] 博士自薦 +4 | kkluvs 2026-02-28 | 5/250 |
|
|
|
[考研] 一志愿山東大學材料與化工325求調(diào)劑 +5 | 半截的詩0927 2026-03-02 | 5/250 |
|
|
|
[考研] 291 求調(diào)劑 +3 | 化工2026屆畢業(yè)?/a> 2026-03-02 | 3/150 |
|
|
|
[考研] 328求調(diào)劑 +3 | aaadim 2026-03-01 | 5/250 |
|