add support for fpop ABACUS - #174
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Signed-off-by: zjgemi <liuxin_zijian@163.com>
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…fpop Signed-off-by: zjgemi <liuxin_zijian@163.com>
for more information, see https://pre-commit.ci
Codecov ReportAttention:
Additional details and impacted files@@ Coverage Diff @@
## master #174 +/- ##
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- Coverage 87.96% 87.28% -0.68%
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Files 81 82 +1
Lines 4045 4122 +77
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+ Hits 3558 3598 +40
- Misses 487 524 +37
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Signed-off-by: zjgemi <liuxin_zijian@163.com>
wanghan-iapcm
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wanghan-iapcm
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Could you please provide an input.json example for abacus fp calculation? Thanks!
| config["sys_configs"] if old_style else config["explore"]["configurations"] | ||
| ) | ||
| sys_prefix = config.get("sys_prefix") | ||
| sys_prefix = config["explore"].get("configuration_prefix") |
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configuration_prefix is removed in pr #175, because it is never used.
The configuration from file is supported by the file type of configuration generator.
you man find an example in https://github.com/wanghan-iapcm/dpgen2-1/blob/improve-doc/docs/input.md#exploration
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we will remove configuration_prefix in a new PR
| ) | ||
| sys_prefix = config.get("sys_prefix") | ||
| sys_prefix = config["explore"].get("configuration_prefix") | ||
| if sys_prefix is not None: |
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this part of the code should be safely removed.
Signed-off-by: zjgemi <liuxin_zijian@163.com>
… for all atom types in the type map Signed-off-by: zjgemi <liuxin_zijian@163.com>
for more information, see https://pre-commit.ci
Signed-off-by: zjgemi <liuxin_zijian@163.com>
for more information, see https://pre-commit.ci
fix pyright
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