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New calculator listing 1 of 3 checklist items completed!3221
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- 15
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Modify `Castep` calculator with Inheriting `BaseCalculator` rather than old deprecated `general.Calculator` 3 of 3 checklist items completed!3224
- Merged
- 1
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Test system uses configfile 1 of 3 checklist items completed!3188
- Merged
- 15
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fix crash in test suite due to bad installedness check 1 of 3 checklist items completed!3223updated
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BUG: fix write with dlp4 for large atoms objects (10^9) 3 of 3 checklist items completed!3207
- Merged
- 2
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Bug fixes and minor improvements on read_espresso_ph 2 of 3 checklist items completed!3218
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- 7
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Version number needs to be hardcoded, but check for consistency. 3 of 3 checklist items completed!3217
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- 3
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BUG: espresso test fix 0 of 3 checklist items completed!3216
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- 6
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ENH: Espresso changes per #1403 3 of 3 checklist items completed!3209
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- 9
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Small test fixes 0 of 3 checklist items completed!3214updated
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DOC: set height of DeePMD-kit logo to 75px 1 of 3 checklist items completed!3213
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- 1
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MAINT: Factor out header reading from `Castep.read` 3 of 3 checklist items completed!3211
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- 5
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DOC: add the logo of DeePMD-kit 1 of 3 checklist items completed!3205
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- 3
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BUG: Fix bugs in `Castep.read` when reading Hirshfeld properties 3 of 3 checklist items completed!3198
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- 3
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Fix intereference between tests and config 2 of 3 checklist items completed!3212updated
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Consistent name of GAMESSUS 2 of 3 checklist items completed!3210updated
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DOC: Additional external ASECalculator interface links 3 of 3 checklist items completed!3208
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- 1
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change the "nat_todo" parameter to "nat_todo_indices" to avoid potential... 0 of 3 checklist items completed!3204
- Merged
- 3
updated