add citation for aparam
#2825
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add citation for aparam
#2825
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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
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 and project coverage have no change.
Additional details and impacted files@@ Coverage Diff @@
## devel #2825 +/- ##
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Coverage 75.45% 75.45%
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Files 242 242
Lines 24205 24205
Branches 1537 1537
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Hits 18265 18265
Misses 5023 5023
Partials 917 917 ☔ View full report in Codecov by Sentry. |
njzjz
requested changes
Sep 15, 2023
Co-authored-by: Jinzhe Zeng <[email protected]> Signed-off-by: mingzhong15 <[email protected]>
njzjz
approved these changes
Sep 17, 2023
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add reference for
aparam