Merge requests · materials-modeling / calorine

Merge trains

Update to gpumd3.7

!111 · created Apr 25, 2023 by Eric Lindgren
- Merged
- 1
- 1
updated May 02, 2023
Removed unsupported "cg" option from relax_structure docstring

!110 · created Apr 21, 2023 by Paul Erhart
Documentation
updated Apr 21, 2023
Fix hyperlink format in tutorials

!109 · created Apr 21, 2023 by Paul Erhart
Documentation
updated Apr 21, 2023
Release 1.6

!108 · created Apr 21, 2023 by Paul Erhart
Release
updated Apr 21, 2023
Simplified read_structures function for NEP io

!105 · created Apr 07, 2023 by Paul Erhart
Code Quality
- Merged
- 1
- 1
updated Apr 18, 2023
Fixed docstring of get_force_constants function

!103 · created Apr 07, 2023 by Paul Erhart
Documentation
updated Apr 07, 2023
Fixed sphinx version for CI to 5.3.0

!104 · created Apr 07, 2023 by Paul Erhart
CI
updated Apr 07, 2023
Dipole calculator 2 of 2 checklist items completed

!100 · created Mar 22, 2023 by Eric Lindgren
- Merged
- 16
- 1
updated Mar 27, 2023
Inserted stiffness tutorial in documentation

!99 · created Mar 15, 2023 by Paul Erhart
Documentation
updated Mar 15, 2023
Small fixes to tutorials

!98 · created Mar 15, 2023 by Paul Erhart
Documentation
updated Mar 15, 2023
Added functionality for calculating phonon properties

!89 · created Mar 05, 2023 by Paul Erhart
Development Documentation
- Merged
- 17
updated Mar 13, 2023
Incremented version to 1.5

!97 · created Mar 13, 2023 by Paul Erhart
Release
updated Mar 13, 2023
Added tutorial for the calculation of elastic stiffness tensors

!95 · created Mar 12, 2023 by Paul Erhart
Documentation
- Merged
- 2
- Approved
updated Mar 13, 2023
Fixed docstring of get_rtc_from_hac

!91 · created Mar 11, 2023 by Paul Erhart
Documentation
- Merged
- 5
updated Mar 13, 2023
Added a custom error message when phonopy import fails

!96 · created Mar 12, 2023 by Paul Erhart
- Merged
- 3
- 2
- Approved
updated Mar 13, 2023
Added general theme import to custom.css

!94 · created Mar 11, 2023 by Paul Erhart
Documentation
updated Mar 11, 2023
Added cookie information

!93 · created Mar 11, 2023 by Paul Erhart
Documentation
updated Mar 11, 2023
Adjusted tutorial titles

!92 · created Mar 11, 2023 by Paul Erhart
Documentation
updated Mar 11, 2023
Fix kwargs in relax_structure

!90 · created Mar 11, 2023 by Paul Erhart
updated Mar 11, 2023
Added potential reading and writing

!85 · created Feb 02, 2023 by Paul Erhart
- Merged
- 21
updated Mar 05, 2023