Search results

Compatibility with OpenFF Newest Release

Status: Open.

#1104 In materialsproject/atomate2;

· shehan807 opened on Jan 15, 2025

atomate2 / OpenMM Enhancements: Added OPLS Support

Status: Open.

#1102 In materialsproject/atomate2;

· shehan807 opened on Jan 13, 2025

The inappropriate warnning info for update_user_incar_settings.

Status: Open.

#1059 In materialsproject/atomate2;

· hongyi-zhao opened on Nov 19, 2024

BUG: ValueError in test_magnetic_orderings

bugSomething isn't workingSomething isn't working

magnetismMagnetism relatedMagnetism related

testingTest all the thingsTest all the things

Status: Open.

#1057 In materialsproject/atomate2;

· janosh opened on Nov 14, 2024

ElasticMaker flow fails with MAGMOM settings when using MP API data.

Status: Open.

#1049 In materialsproject/atomate2;

· hongyi-zhao opened on Nov 9, 2024

Behavior for retrieving average volume when not found in database

Status: Open.

#1045 In materialsproject/atomate2;

· abhijeetgangan opened on Nov 6, 2024

Brainstorm: More transparency with regards to default parameters

Status: Open.

#1038 In materialsproject/atomate2;

· Andrew-S-Rosen opened on Nov 2, 2024

ValueEnum conflict between emmet and jobflow

Status: Open.

#1002 In materialsproject/atomate2;

· gpetretto opened on Sep 30, 2024

BUG: elastic stress tensor instability

Status: Open.

#987 In materialsproject/atomate2;

· chtchelkatchev opened on Sep 18, 2024

Custodian handlers switched off by default for certain VASP workflows?

Status: Open.

#968 In materialsproject/atomate2;

· JaGeo opened on Sep 6, 2024

BUG: Reference to deprecated pymatgen.analysis.defects

Status: Open.

#965 In materialsproject/atomate2;

· benrich37 opened on Aug 27, 2024

Issue with VASP_VDW_KERNEL_DIR Setup Not Locating vdw_kernel.bindat File

Status: Open.

#959 In materialsproject/atomate2;

· YuanbinLiu opened on Aug 20, 2024