[WIP] Add NEB, ApproxNEB jobs / workflows

[esoteric-ephemera]

Adding NEB workflows and schemas for VASP / ASE / MLFF. This hopefully brings atomate2 to full parity with the feature set of atomate

@hmlli is leading the port of ApproxNEB flows for VASP

Very open to suggestions, particularly for document schema structure

Key updates:

• Generic NEB schemas (one for single-barrier/hop NEB, one for combined pathways)
• Different VASP run logic / makers / validators for NEB jobs
• Parsing of VASP output handled by new NebTaskDoc class in emmet

To-do:

• Better parsing of NEB outputs (collated into container doc with analysis of barrier)
• ASE NEB optimizer
• Subclass ASE NEB for MLFF
• Tests

[codecov]

Codecov Report

Attention: Patch coverage is 6.21019% with 589 lines in your changes missing coverage. Please review.

Project coverage is 4.21%. Comparing base (4244da9) to head (3f1653e).
Report is 9 commits behind head on main.

Files with missing lines	Patch %	Lines
src/atomate2/common/jobs/approx_neb.py	0.00%	113 Missing ⚠️
src/atomate2/vasp/jobs/approx_neb.py	0.00%	94 Missing ⚠️
src/atomate2/vasp/jobs/neb.py	0.00%	86 Missing ⚠️
src/atomate2/vasp/flows/approx_neb.py	0.00%	50 Missing ⚠️
src/atomate2/ase/utils.py	20.00%	40 Missing ⚠️
src/atomate2/ase/neb.py	0.00%	37 Missing ⚠️
src/atomate2/common/flows/approx_neb.py	0.00%	32 Missing ⚠️
src/atomate2/forcefields/neb.py	0.00%	30 Missing ⚠️
src/atomate2/vasp/sets/approx_neb.py	0.00%	23 Missing ⚠️
src/atomate2/common/jobs/neb.py	0.00%	22 Missing ⚠️
... and 6 more

Additional details and impacted files

@@            Coverage Diff             @@
##             main   #1007       +/-   ##
==========================================
- Coverage   72.82%   4.21%   -68.61%     
==========================================
  Files         187     197       +10     
  Lines       13637   14242      +605     
  Branches     1370    1455       +85     
==========================================
- Hits         9931     601     -9330     
- Misses       3161   13610    +10449     
+ Partials      545      31      -514     

Files with missing lines	Coverage Δ
src/atomate2/ase/md.py	77.71% <100.00%> (+2.71%)	⬆️
src/atomate2/vasp/flows/electrode.py	0.00% <0.00%> (-90.00%)	⬇️
src/atomate2/vasp/jobs/base.py	0.00% <0.00%> (-77.78%)	⬇️
src/atomate2/common/schemas/neb.py	73.68% <73.68%> (ø)
src/atomate2/vasp/sets/core.py	0.00% <0.00%> (-82.07%)	⬇️
src/atomate2/utils/testing/vasp.py	0.00% <0.00%> (-79.85%)	⬇️
src/atomate2/vasp/run.py	0.00% <0.00%> (-39.35%)	⬇️
src/atomate2/common/jobs/neb.py	0.00% <0.00%> (ø)
src/atomate2/vasp/sets/approx_neb.py	0.00% <0.00%> (ø)
src/atomate2/forcefields/neb.py	0.00% <0.00%> (ø)
... and 7 more

... and 160 files with indirect coverage changes