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13 Open 5 Closed
13 Open 5 Closed
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Issues list

Wrong geometry from restarted relax bug Something isn't working
#21 opened Sep 2, 2023 by aschankler
Extract additional quantities
#18 opened Mar 31, 2022 by aschankler
Separate data extracted during scf cycle enhancement New feature or request
#17 opened Mar 31, 2022 by aschankler
Parse prefix if SCF cycle does not converge
#16 opened Mar 25, 2022 by aschankler
Problem parsing parenthesized card units bug Something isn't working
#15 opened Jan 17, 2022 by aschankler v0.13.0
@aschankler
Test suite for geometry module
#12 opened Aug 31, 2021 by aschankler v0.13.0
@aschankler
Update CLI
#11 opened Aug 23, 2021 by aschankler v0.14.0
Readme is out of date documentation Improvements or additions to documentation
#10 opened Aug 23, 2021 by aschankler v0.14.0
Refactor of geometry data module
#9 opened Aug 23, 2021 by aschankler v0.13.0
@aschankler
Calculate bandgap enhancement New feature or request
#8 opened Aug 23, 2021 by aschankler v0.14.0
Parsers for qexsd enhancement New feature or request
#4 opened Aug 16, 2021 by aschankler v1.0.0
Workflow automation enhancement New feature or request
#3 opened Aug 16, 2021 by aschankler v1.0.0
Unify collection of metrics calculated every scf step enhancement New feature or request
#1 opened Aug 16, 2021 by aschankler v0.14.0
@aschankler
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