add tests for dos training example #2488
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This reverts commit e3917fc.
add definition for make_compute_fparam & make_ttm_fparam
now we can use `compute temp` or `fix ttm` to update the fparam each MD step
now we can use `compute temp` or `fix ttm` to update the fparam each MD step
…. function name `make_compute_fparam` is changed to `make_fparam_from_compute`
support fitting electronic density of states (DOS)
add `dos` type
add example and basic doc to hands on the deepdos fitting
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
remove `ener_min` and `ener_max`, and improve some code
test inference of dos for single frame
for more information, see https://pre-commit.ci
check the output shape and value of `dos` and `atom_dos`
for more information, see https://pre-commit.ci
if atomic is True, the output of `dos` should be the sum of `atom_dos`
for more information, see https://pre-commit.ci
fix output bug in \fit\dos.py, and add unit test for `DOSFitting`
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
Codecov ReportPatch coverage has no change and project coverage change:
Additional details and impacted files@@ Coverage Diff @@
## devel #2488 +/- ##
==========================================
+ Coverage 74.42% 74.46% +0.03%
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Files 227 227
Lines 23372 23372
Branches 1673 1673
==========================================
+ Hits 17395 17403 +8
+ Misses 4883 4873 -10
- Partials 1094 1096 +2 ☔ View full report in Codecov by Sentry. |
njzjz
approved these changes
Apr 27, 2023
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