Ecosyste.ms: Issues

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GitHub / stanfordbshan/HTMACat-kit issues and pull requests

#59 - 更新htmat crngen功能，修复共吸附bug

Pull Request - State: open - Opened by hust-rxchen over 1 year ago

#58 - 对上一个commit的补丁

Pull Request - State: closed - Opened by hust-rxchen over 1 year ago

#57 - 更正了SMILES表达式带电时程序报错的bug

Pull Request - State: closed - Opened by hust-rxchen over 1 year ago

#56 - Dev

Pull Request - State: closed - Opened by zhzhang7549 over 1 year ago

#55 - CRNG-20230630

Pull Request - State: closed - Opened by zhaojieincodes over 1 year ago - 1 comment

#54 - 增加complete命令，输出完整的输入参数

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#53 - HTMACat v1.0.5

Pull Request - State: closed - Opened by zhzhang7549 over 1 year ago - 1 comment

#51 - 修改了输入参数

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#50 - 针对工作流test无法通过的更新

Pull Request - State: closed - Opened by hust-rxchen over 1 year ago

#49 - 检测当前目录下已存在的文件名并重命名

Pull Request - State: closed - Opened by ZhangLiu-HUST over 1 year ago

#46 - 构建slab时，layers不等于4时会报错

Issue - State: closed - Opened by haojieli-code over 1 year ago - 2 comments

#45 - 前驱体吸附模型

Issue - State: closed - Opened by Yuxiao-Lan over 1 year ago

#44 - IO增加了supercell输入参数

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#43 - Dev

Pull Request - State: closed - Opened by hust-rxchen over 1 year ago

#42 - 输出文件命名策略导致同分异构的结构丢失

Issue - State: closed - Opened by hust-rxchen over 1 year ago - 1 comment
Labels: bug

#39 - add bulk_test and test workflow

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#38 - Dev

Pull Request - State: closed - Opened by hust-rxchen over 1 year ago

#37 - HTMACat v1.0.5

Pull Request - State: closed - Opened by wuyaos over 1 year ago

#34 - TMA吸附在Cu111上时，吸附构型有问题

Issue - State: closed - Opened by haojieli-code over 1 year ago - 1 comment
Labels: bug

#33 - VESTA精度避雷

Issue - State: closed - Opened by zhaojieincodes over 1 year ago
Labels: wontfix

#32 - 读取预先提供的vasp/cif格式的slab结构文件

Pull Request - State: closed - Opened by zhaojieincodes over 1 year ago

#31 - 建议添加一个生成模板配置文件命令以方便用户更改

Issue - State: closed - Opened by wuyaos over 1 year ago
Labels: enhancement

#29 - 当dope type=3的时候，100晶面无法生成吸附构型

Issue - State: closed - Opened by Yuxiao-Lan over 1 year ago - 1 comment
Labels: bug

#28 - add support to yaml file type for input

Pull Request - State: closed - Opened by Yuxiao-Lan over 1 year ago

#27 - HTMACat-kit 1.0.3 更新内容

Pull Request - State: closed - Opened by wuyaos over 1 year ago

#26 - Dev

Pull Request - State: closed - Opened by hust-rxchen over 1 year ago

#25 - Some comment was added for the descriptor module

Pull Request - State: closed - Opened by zhzhang7549 over 1 year ago

#24 - Added comments

Pull Request - State: closed - Opened by zhzhang7549 over 1 year ago

#23 - 输出小数保留了6位，增加了ads和coads自动检测

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#22 - 已测试pull request #16

Pull Request - State: closed - Opened by wuyaos over 1 year ago

#21 - dev增加了自动化测试；networkx<=2.8.8

Pull Request - State: closed - Opened by haojieli-code over 1 year ago - 1 comment

#20 - dev增加了自动化测试；networkx<=2.8.8

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#19 - 增加了自动化测试；networkx<=2.8.8

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#18 - 增加了自动化测试，networkx<=2.8.8

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#17 - 添加了ads和coads

Pull Request - State: closed - Opened by haojieli-code over 1 year ago

#16 - About issue #9（接pull request #7）

Pull Request - State: closed - Opened by zhaojieincodes over 1 year ago

#15 - HTMACat1.0.2更新

Pull Request - State: closed - Opened by wuyaos over 1 year ago

#14 - 关于automatic installation

Issue - State: closed - Opened by stanfordbshan over 1 year ago - 1 comment
Labels: enhancement

#13 - Dev

Pull Request - State: closed - Opened by wuyaos over 1 year ago

#12 - A minor change for testing

Pull Request - State: closed - Opened by hust-rxchen over 1 year ago

#11 - Master

Pull Request - State: closed - Opened by hust-rxchen over 1 year ago - 2 comments

#10 - 重新提交到dev分支

Pull Request - State: closed - Opened by Yuxiao-Lan over 1 year ago

#9 - 关于复杂吸附物种

Issue - State: closed - Opened by zhaojieincodes over 1 year ago - 1 comment
Labels: enhancement

#8 - 测试了numpy 1.24.0会报错，1.21.5可以正常运行

Pull Request - State: closed - Opened by haojieli-code over 1 year ago - 1 comment

#7 - 更新：保证较复杂吸附物种拓扑结构的准确性

Pull Request - State: closed - Opened by zhaojieincodes over 1 year ago - 1 comment

#6 - Modify the installation guide

Pull Request - State: closed - Opened by wuyaos over 1 year ago

#5 - 测试了numpy 1.24.0会报错，1.21.5可以正常运行

Pull Request - State: closed - Opened by haojieli-code over 1 year ago - 1 comment

#4 - MDNM website added.

Pull Request - State: closed - Opened by zhaojieincodes over 1 year ago - 1 comment

#3 - 针对ads命令添加了定向输出到指定路径, ads -o path 指定输出位置

Pull Request - State: closed - Opened by Yuxiao-Lan over 1 year ago - 1 comment

#2 - test

Pull Request - State: closed - Opened by zhzhang7549 over 1 year ago - 1 comment

#1 - Update installation tutorial and scripts

Pull Request - State: closed - Opened by wuyaos over 1 year ago