Yantao Xia - K-point convergence tracker - #40

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Commits on Mar 24, 2023

issue_1: established code structure
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797b6ff

Commits on Mar 25, 2023

Code structure stablized
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229d4a4
Created input structure reader and calculation setup reader (vasp only)
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14cb097
formatting changes
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928253c

Commits on Mar 26, 2023

issue_2: setup_calcs connected with Calculation object
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5c7cd00
issue_2: implemeted run_calcs
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f62b054
small bugfix
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issue_3: run_calcs first tested in Si2
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9964fa3

Commits on Mar 27, 2023

Tested on Si Si_conventional SiO2 Al, some need to relax convergence criteria
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fcfe999

Commits on Mar 28, 2023

Commits on Mar 29, 2023

minor formatting and uml changes
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d22f3e5