lasp-ase 0.0.1__tar.gz → 0.0.2__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (15) hide show
  1. lasp_ase-0.0.2/PKG-INFO +39 -0
  2. lasp_ase-0.0.2/README.md +20 -0
  3. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/lasp_ase/lasp.py +1 -1
  4. lasp_ase-0.0.2/lasp_ase.egg-info/PKG-INFO +39 -0
  5. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/setup.py +2 -3
  6. lasp_ase-0.0.1/PKG-INFO +0 -28
  7. lasp_ase-0.0.1/README.md +0 -9
  8. lasp_ase-0.0.1/lasp_ase.egg-info/PKG-INFO +0 -28
  9. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/LICENSE +0 -0
  10. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/lasp_ase/__init__.py +0 -0
  11. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/lasp_ase.egg-info/SOURCES.txt +0 -0
  12. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/lasp_ase.egg-info/dependency_links.txt +0 -0
  13. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/lasp_ase.egg-info/requires.txt +0 -0
  14. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/lasp_ase.egg-info/top_level.txt +0 -0
  15. {lasp_ase-0.0.1 → lasp_ase-0.0.2}/setup.cfg +0 -0
lasp_ase-0.0.2/PKG-INFO ADDED
@@ -0,0 +1,39 @@
1
+ Metadata-Version: 2.4
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+ Name: lasp_ase
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+ Version: 0.0.2
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+ Summary: ASE calculator for LASP
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+ Home-page: https://github.com/renpj/lasp_ase
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+ Author:
7
+ Classifier: Programming Language :: Python :: 3
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+ Classifier: Operating System :: OS Independent
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+ Description-Content-Type: text/markdown
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+ License-File: LICENSE
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+ Requires-Dist: ase
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+ Dynamic: classifier
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+ Dynamic: description
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+ Dynamic: description-content-type
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+ Dynamic: home-page
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+ Dynamic: license-file
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+ Dynamic: requires-dist
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+ Dynamic: summary
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+
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+ # lasp_ase
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+ ASE calculator for LASP (http://www.lasphub.com)
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+
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+ ## Installation
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+
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+ ### 环境配置
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+ * Linux 环境。没有测试过 windows 环境，只要 lasp 二进制支持就可以。
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+ * 安装 intel mpi 编译器 （lasp 运行需要），参考 intel oneapi 官网。
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+ * 从 LASP 官网下载 lasp 可执行文件和相关的势函数 （需要许可）。
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+ * 在 .bashrc 中配置 `ASE_LASP_COMMAND = mpirun -np 4 lasp` （根据自己的情况修改）。若是使用 pbs 脚本则可以在脚本中加入相应配置。
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+
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+ ### 安装
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+
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+ 使用 `pip install -U lasp_ase`
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+
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+ ## run example
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+ ```bash
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+ cd example
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+ bash run_ase.sh
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+ ```
lasp_ase-0.0.2/README.md ADDED
@@ -0,0 +1,20 @@
1
+ # lasp_ase
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+ ASE calculator for LASP (http://www.lasphub.com)
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+
4
+ ## Installation
5
+
6
+ ### 环境配置
7
+ * Linux 环境。没有测试过 windows 环境，只要 lasp 二进制支持就可以。
8
+ * 安装 intel mpi 编译器 （lasp 运行需要），参考 intel oneapi 官网。
9
+ * 从 LASP 官网下载 lasp 可执行文件和相关的势函数 （需要许可）。
10
+ * 在 .bashrc 中配置 `ASE_LASP_COMMAND = mpirun -np 4 lasp` （根据自己的情况修改）。若是使用 pbs 脚本则可以在脚本中加入相应配置。
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+
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+ ### 安装
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+
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+ 使用 `pip install -U lasp_ase`
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+
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+ ## run example
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+ ```bash
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+ cd example
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+ bash run_ase.sh
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+ ```
{lasp_ase-0.0.1 → lasp_ase-0.0.2}/lasp_ase/lasp.py RENAMED
@@ -38,7 +38,7 @@ class Lasp(FileIOCalculator):
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  self.do_forces = True
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  FileIOCalculator.write_input(
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  self, atoms, properties, system_changes)
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- write(os.path.join(self.directory, 'input.arc'), atoms,
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+ write(os.path.join(self.directory, 'input.arc'), atoms, format="dmol-arc",
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  parallel=False)
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  # self.atoms is none until results are read out,
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  # then it is set to the ones at writing input
lasp_ase-0.0.2/lasp_ase.egg-info/PKG-INFO ADDED
@@ -0,0 +1,39 @@
1
+ Metadata-Version: 2.4
2
+ Name: lasp_ase
3
+ Version: 0.0.2
4
+ Summary: ASE calculator for LASP
5
+ Home-page: https://github.com/renpj/lasp_ase
6
+ Author:
7
+ Classifier: Programming Language :: Python :: 3
8
+ Classifier: Operating System :: OS Independent
9
+ Description-Content-Type: text/markdown
10
+ License-File: LICENSE
11
+ Requires-Dist: ase
12
+ Dynamic: classifier
13
+ Dynamic: description
14
+ Dynamic: description-content-type
15
+ Dynamic: home-page
16
+ Dynamic: license-file
17
+ Dynamic: requires-dist
18
+ Dynamic: summary
19
+
20
+ # lasp_ase
21
+ ASE calculator for LASP (http://www.lasphub.com)
22
+
23
+ ## Installation
24
+
25
+ ### 环境配置
26
+ * Linux 环境。没有测试过 windows 环境，只要 lasp 二进制支持就可以。
27
+ * 安装 intel mpi 编译器 （lasp 运行需要），参考 intel oneapi 官网。
28
+ * 从 LASP 官网下载 lasp 可执行文件和相关的势函数 （需要许可）。
29
+ * 在 .bashrc 中配置 `ASE_LASP_COMMAND = mpirun -np 4 lasp` （根据自己的情况修改）。若是使用 pbs 脚本则可以在脚本中加入相应配置。
30
+
31
+ ### 安装
32
+
33
+ 使用 `pip install -U lasp_ase`
34
+
35
+ ## run example
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+ ```bash
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+ cd example
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+ bash run_ase.sh
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+ ```
{lasp_ase-0.0.1 → lasp_ase-0.0.2}/setup.py RENAMED
@@ -8,7 +8,7 @@ install_requires = [
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  ]
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  setuptools.setup(
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  name="lasp_ase",
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- version="0.0.1",
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+ version="0.0.2",
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  author="",
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  description="ASE calculator for LASP",
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  long_description=long_description,
@@ -17,8 +17,7 @@ setuptools.setup(
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  packages=setuptools.find_packages(),
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  install_requires=install_requires,
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  classifiers=[
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- "Programming Language :: Python :: 3",
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- "License :: OSI Approved :: MIT License",
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+ "Programming Language :: Python :: 3",
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  "Operating System :: OS Independent"
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  ],
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  )
lasp_ase-0.0.1/PKG-INFO DELETED
@@ -1,28 +0,0 @@
1
- Metadata-Version: 2.2
2
- Name: lasp_ase
3
- Version: 0.0.1
4
- Summary: ASE calculator for LASP
5
- Home-page: https://github.com/renpj/lasp_ase
6
- Author:
7
- Classifier: Programming Language :: Python :: 3
8
- Classifier: License :: OSI Approved :: MIT License
9
- Classifier: Operating System :: OS Independent
10
- Description-Content-Type: text/markdown
11
- License-File: LICENSE
12
- Requires-Dist: ase
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- Dynamic: classifier
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- Dynamic: description
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- Dynamic: description-content-type
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- Dynamic: home-page
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- Dynamic: requires-dist
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- Dynamic: summary
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-
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- # lasp_ase
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- ASE calculator for LASP (http://www.lasphub.com)
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-
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-
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- ## run example
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- ```bash
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- cd example
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- bash run_ase.sh
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- ```
lasp_ase-0.0.1/README.md DELETED
@@ -1,9 +0,0 @@
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- # lasp_ase
2
- ASE calculator for LASP (http://www.lasphub.com)
3
-
4
-
5
- ## run example
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- ```bash
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- cd example
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- bash run_ase.sh
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- ```
lasp_ase-0.0.1/lasp_ase.egg-info/PKG-INFO DELETED
@@ -1,28 +0,0 @@
1
- Metadata-Version: 2.2
2
- Name: lasp_ase
3
- Version: 0.0.1
4
- Summary: ASE calculator for LASP
5
- Home-page: https://github.com/renpj/lasp_ase
6
- Author:
7
- Classifier: Programming Language :: Python :: 3
8
- Classifier: License :: OSI Approved :: MIT License
9
- Classifier: Operating System :: OS Independent
10
- Description-Content-Type: text/markdown
11
- License-File: LICENSE
12
- Requires-Dist: ase
13
- Dynamic: classifier
14
- Dynamic: description
15
- Dynamic: description-content-type
16
- Dynamic: home-page
17
- Dynamic: requires-dist
18
- Dynamic: summary
19
-
20
- # lasp_ase
21
- ASE calculator for LASP (http://www.lasphub.com)
22
-
23
-
24
- ## run example
25
- ```bash
26
- cd example
27
- bash run_ase.sh
28
- ```
{lasp_ase-0.0.1 → lasp_ase-0.0.2}/LICENSE RENAMED
File without changes
{lasp_ase-0.0.1 → lasp_ase-0.0.2}/lasp_ase/__init__.py RENAMED
File without changes
{lasp_ase-0.0.1 → lasp_ase-0.0.2}/setup.cfg RENAMED
File without changes