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siesta-project / aiida_siesta_plugin

Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
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New neb #114

Closed bosonie closed 2 years ago

bosonie commented 2 years ago

Introduces the neb-base workchain.

bosonie commented 2 years ago

@albgar I introduced few modifications compared to your implementation: 1) Use of validators for the checks on the inputs 2) Modified the example to allow the specification of a LUA PATH to indicated where the flos library is. 3) Remove the scientific workflows, since they will be in the an external package

I will now write documentation and tests, bu you can start to try the code

bosonie commented 2 years ago

@albgar now it is fully ready to be merged. Let me know!

albgar commented 2 years ago

I am ready to approve.

albgar commented 2 years ago

I cannot figure out how to approve, or how to merge.

bosonie commented 2 years ago

I can do that, do not worry! In theory I need first to fix the pre-commit, then ask for new approval request. But no problem, I'll do it!