add the explanation of autotest to doc by yato0422 · Pull Request #891 · deepmodeling/dpgen

yato0422 · 2022-08-19T03:09:28Z

add the explanation of "autotest"

add the explanation of autotest Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

doc/index.rst

codecov-commenter · 2022-08-19T03:56:34Z

Codecov Report

Merging #891 (cca9bbd) into devel (8dea29e) will increase coverage by 3.07%.
The diff coverage is n/a.

@@            Coverage Diff             @@
##            devel     #891      +/-   ##
==========================================
+ Coverage   35.13%   38.21%   +3.07%     
==========================================
  Files          96       99       +3     
  Lines       16804    17818    +1014     
==========================================
+ Hits         5904     6809     +905     
- Misses      10900    11009     +109

Impacted Files	Coverage Δ
dpgen/generator/lib/make_calypso.py	`70.06% <0.00%> (-7.46%)`	⬇️
dpgen/generator/run.py	`62.13% <0.00%> (-1.55%)`	⬇️
dpgen/data/gen.py	`47.88% <0.00%> (-0.60%)`	⬇️
dpgen/tools/relabel.py	`14.60% <0.00%> (-0.14%)`	⬇️
dpgen/simplify/simplify.py	`0.00% <0.00%> (ø)`
dpgen/generator/lib/run_calypso.py	`10.00% <0.00%> (ø)`
dpgen/generator/lib/calypso_run_opt.py	`0.00% <0.00%> (ø)`
dpgen/generator/lib/calypso_check_outcar.py	`0.00% <0.00%> (ø)`
dpgen/generator/lib/calypso_run_model_devi.py	`0.00% <0.00%> (ø)`
dpgen/auto_test/Gamma.py	`62.84% <0.00%> (ø)`
... and 21 more

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Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

njzjz · 2022-08-19T09:27:37Z

Please set a proper PR tiltle.

njzjz · 2022-08-19T09:27:55Z

doc/Autotest/autotest.md

+
+where the key `structures` provides the structures to relax. `interaction` is provided with `deepmd`, and other options are `vasp`, `eam`, `meam`...
+
+Yuzhi:


Maybe remove this line?

njzjz · 2022-08-19T09:28:45Z

doc/index.rst

   :maxdepth: 2
   :caption: Autotest   

+   Autotest/autotest


Please use a lowercase directory.

kevinwenminion · 2022-08-20T12:58:40Z

We have already revised the autotest part in the ''readme'' file of dpgen several days ago. We will finalize it and pr to dpgen in next few days.

HuangJiameng · 2022-08-22T05:12:18Z

doc/Autotest/Auto-test-to-do-list.md

@@ -0,0 +1,35 @@
+For the implementation, one should do :


Please add a title to each document.

Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

njzjz · 2022-08-27T05:11:21Z

I open the preview but see nothing new in the TOC:

Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

kevinwenminion · 2022-08-20T12:55:04Z

doc/Autotest/autotest.md

+mp-1/eos_00  mp-2/eos_00  mp-3/eos_00
+```
+
+where `00` are suffix of the task.


There are also many other properties.

It is just a simple example. A full one see Property-get-started-and-input-examples.md.

kevinwenminion · 2022-08-20T12:56:16Z

doc/Autotest/autotest.md

+	}	
+}
+```
+# Auto test: to do list


I don't think we need to add the ''to do list" inside.

kevinwenminion · 2022-08-27T14:29:48Z

doc/autotest/Auto-test-to-do-list.md

+3. Task.make_input_file(Property.task_type): Prepare input files for a computational task.
+        For example, the VASP prepares INCAR.
+        LAMMPS (including DeePMD, MEAM...) prepares in.lammps.
+        The parameter of this task will be stored in 'output_dir/task.json'


I'm not sure if we need to add the to-do-list for autotest in documentation because this is not intended for users. If this is for developers, we may add more explanations to help developers in adding new features.

I'm not sure if we need to add the to-do-list for autotest in documentation because this is not intended for users.

Agree. It should not be in a user guide.

kevinwenminion · 2022-08-27T14:33:34Z

doc/autotest/Auto-test-to-do-list.md

+3. Task.make_input_file(Property.task_type): Prepare input files for a computational task.
+        For example, the VASP prepares INCAR.
+        LAMMPS (including DeePMD, MEAM...) prepares in.lammps.
+        The parameter of this task will be stored in 'output_dir/task.json'


I'm not sure if to-do-list is needed in the documentation because this is not for users. If this is intended for developers, we may add more explanations to help developers in adding new features.

kevinwenminion · 2022-08-27T14:34:20Z

doc/autotest/Auto-test.md

+
+where the key `structures` provides the structures to relax. `interaction` is provided with `deepmd`, and other options are `vasp`, `eam`, `meam`...
+
+Yuzhi:


leave this out (same comment as Jinzhe)

kevinwenminion · 2022-08-27T14:35:36Z

doc/autotest/Auto-test.md

+		}
+        ]
+}
+```


May compare this example with the current example in README. The example for eos here is not for the current autotest.

kevinwenminion · 2022-08-27T14:38:57Z

doc/autotest/Auto-test.md

+		}
+	}	
+}
+```


Need to change the example for EOS (see README).

- fix contents according to comments in deepmodeling#891 - reorganize the document structure

HuangJiameng · 2022-08-28T04:07:25Z

Since the author of this pr is quite busy these days, I take it over in #923. This pr can be closed.

AnguseZhang · 2022-08-28T15:36:56Z

Since the author of this pr is quite busy these days, I take it over in #923. This pr can be closed.

Closed. Thanks again for all the contributors in this PR.

- fix contents according to suggestions in #891 - reorganize the document structure - this doc is based on autotest wiki and README(devel) Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com> Co-authored-by: hp <junwei.hu12@gmail.com> Co-authored-by: yato0422 <73833089+yato0422@users.noreply.github.com>

yato0422 and others added 3 commits August 19, 2022 09:36

add the explanation about autotest

2fb5049

add the explanation about autotest

b39f070

Update autotest.md

2a49d88

add the explanation of autotest Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

njzjz reviewed Aug 19, 2022

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yato0422 added 2 commits August 19, 2022 12:07

Update index.rst

c22898e

Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

Update autotest.md

7a8b38f

Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

njzjz requested changes Aug 19, 2022

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wanghan-iapcm changed the title ~~Dev hujunwei~~ add the explanation of autotest to doc Aug 20, 2022

wanghan-iapcm requested a review from kevinwenminion August 20, 2022 02:48

Make some changes to the documentation of autotest

077f80e

HuangJiameng mentioned this pull request Aug 22, 2022

fix typos and optimize autotest part in README #899

Merged

HuangJiameng reviewed Aug 22, 2022

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yato0422 and others added 3 commits August 26, 2022 10:26

add a title

f4145ba

Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

add the titles of autotest

182f1ef

add the titles

d1788f1

wanghan-iapcm requested a review from njzjz August 27, 2022 04:15

Update index.rst

cca9bbd

Signed-off-by: yato0422 <73833089+yato0422@users.noreply.github.com>

kevinwenminion reviewed Aug 27, 2022

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HuangJiameng added a commit to HuangJiameng/dpgen that referenced this pull request Aug 27, 2022

update autotest wiki

2cc2bf1

- fix contents according to comments in deepmodeling#891 - reorganize the document structure

HuangJiameng mentioned this pull request Aug 27, 2022

optimize autotest document based on #891 #923

Merged

AnguseZhang closed this Aug 28, 2022


		where the key `structures` provides the structures to relax. `interaction` is provided with `deepmd`, and other options are `vasp`, `eam`, `meam`...

		Yuzhi:

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