Merge devel into master#1047
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amcadmus merged 735 commits intodeepmodeling:masterfrom Aug 28, 2021
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seperate impl of averging errors across systems
…over a dict. Not using ClassArg in trainer anymore
…eck normalization
Bug fixings related to using validate dataset
Printing the training error with exactly the batch used to train
devel branch update
Devel update
Fix bugs in descriptor `se_t`
Auto conversion of input script from v1 to v2
* add examples to `DeepPot`'s docstring * add an example to `calc_model_devi`'s docstring
This can fixes some wired styles.
GitHub just supported this feature: https://github.blog/2021-08-19-enhanced-support-citations-github/
…epmodeling#1011) Otherwise it won't be shown in the document. Also contains other cleanups.
* Instantiate RunOptions first when training. * Add an end-to-end test for parallel training. * Allow CPU parallel training.
* add docstring to `DescrptSeA` Contains other cleanups. * fix the equation of `s(r)`
* add `InputNlist` into API doc This struct is necessary for C++ APIs. * Apply suggestions from code review Co-authored-by: Denghui Lu <ludenghui.cs@gmail.com> * update comment for `firstneigh` Co-authored-by: Denghui Lu <ludenghui.cs@gmail.com>
* add docstring for `EnerFitting` * Apply suggestions from code review Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: Han Wang <amcadmus@gmail.com>
* Use a local Numpy random generator. * Fix import error. * Replace random generator in test_gen_stat_data.py.
) This commit saves checkpoint to `save_ckpt-step` (e.g. `model.ckpt-100`) instead of `save_ckpt` (e.g. `model.ckpt`), and keeps 5 recent checkpoint files (this is a default value of `tf.Saver`). Such thing is conducted by `tf.Saver`. To not break any behaviors, a symlink will then be made from `model.ckpt-100` to `model.ckpt`. (Usually such thing should be controlled by `checkpoint` file, but deepmd-kit doesn't read this file.) This can fix deepmodeling#1023, as (1) we made symlink after a checkpoint has been already saved; (2) if something is still wrong, one can use a previous checkpoint instead.
* speedup cuda kernel scan_nlist * fix no-pbc error
* use TF's built-in method to get numpy dtype
I got a way to get the numpy type from a int. Take an example
```py
>>> tf.dtypes.as_dtype(19).as_numpy_dtype
<class 'numpy.float16'>
```
`PRECISION_MAPPING` is not used any more, as it's actually not a public API.
By the way, it also supports `str`
```py
>>> tf.dtypes.as_dtype("float16")
tf.float16
```
* sadly only `tf.as_dtype` is supported in TF 1.8
The flag won't work without language specified. See https://cmake.org/cmake/help/v3.4/variable/CMAKE_COMPILER_IS_GNULANG.html
…in SE_A, now tanh & gelu is both available. (deepmodeling#1020) * commit-message: decouple activation function's type from model compression's process in SE_A, now tanh & gelu is both available. * commit-message: modified code and passed unittest * commit-message: Format Document * commit-message :Format revert * commit-message: format change * commit-message: Format change Co-authored-by: HLA <huangla@dp.tech>
* fix model compression error * add doc for model compression limitation
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njzjz
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Aug 27, 2021
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We can see the diff when comparing with devel. It's okay.
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Merge devel into master
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