Modify readme metadata

[comcon1]

Some small fixes to

• align with current improvements in schema-checking of @MagnusSletten
• to close issues found by @mdondrup

[MagnusSletten]

Nice! Number of errors are reduced quite a bit (44 ->15) . Bottom error can be ignored as it is wrong.

Databank initialized from the folder: C:\Users\magnu\Desktop\BilayerData\Simulations
INFO: Files scanned: 854
INFO: Total validation errors: 15
INFO:
INFO:  1. 4×  'step2_drude.psf' does not match '\\.pdb$'   (at PDB.0.0)
INFO:       - 1c2\f06\1c2f06a9172359ef0e7599536966edff86498b63\1c2f06a9172359ef0e7599536966edff86498b63\README.yaml
INFO:       - 21e\025\21e0257dc453a389dfecaf1774e46253c23f4f5d\21e0257dc453a389dfecaf1774e46253c23f4f5d\README.yaml
INFO:       - 273\eca\273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b\273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b\README.yaml
INFO:       - e61\525\e61525dce3f7538ed14d8371ae22cad3e41c3d89\e61525dce3f7538ed14d8371ae22cad3e41c3d89\README.yaml
INFO:
INFO:  2. 4×  'PSF' is a required property   (at <root>)
INFO:       - 6d9\ea1\6d9ea166a012ce72b5552c6cb9589033d9fd3edf\6d9ea166a012ce72b5552c6cb9589033d9fd3edf\README.yaml
INFO:       - 7ee\0dd\7ee0dd27df2a8d15323124198450c6b1f1642702\7ee0dd27df2a8d15323124198450c6b1f1642702\README.yaml
INFO:       - 9da\554\9da554e9ba7fc98d12d7bebfcc0e9defe3617bd7\9da554e9ba7fc98d12d7bebfcc0e9defe3617bd7\README.yaml
INFO:       - bf8\3a4\bf83a4c610244ec998461b093c395309dc91837e\bf83a4c610244ec998461b093c395309dc91837e\README.yaml
INFO:
INFO:  3. 3×  'popc72_drude.psf' does not match '\\.pdb$'   (at PDB.0.0)
INFO:       - 244\97f\24497f8f740c4466d91660c34cb1c2295265ede5\24497f8f740c4466d91660c34cb1c2295265ede5\README.yaml
INFO:       - 780\d37\780d3763c456a6837a6d65f48cc7e7b14e4a3a6e\780d3763c456a6837a6d65f48cc7e7b14e4a3a6e\README.yaml
INFO:       - fb8\2e4\fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6\fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6\README.yaml
INFO:
INFO:  4. 3×  'pope72_drude.psf' does not match '\\.pdb$'   (at PDB.0.0)
INFO:       - 6a1\bbc\6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72\6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72\README.yaml
INFO:       - 7f1\f10\7f1f101895eed0e5b5344166106a5710ce18a82c\7f1f101895eed0e5b5344166106a5710ce18a82c\README.yaml
INFO:       - ef4\520\ef45203f9f3dec57f2dcffb6fee9b51fe9447f08\ef45203f9f3dec57f2dcffb6fee9b51fe9447f08\README.yaml
INFO:
INFO:  5. 1×  {'POPC': {'NAME': 'POPC', 'MAPPING': 'mappingPOPCcharmmPolarizable.yaml', 'COUNT': [34, 38]}} does not have enough properties   (at COMPOSITION)
INFO:       - cf4\20a\cf420a356ed12c3697465d9933876dfbef382e98\cf420a356ed12c3697465d9933876dfbef382e98\README.yaml
INFO:

[MagnusSletten]

 1. 4×  'step2_drude.psf' does not match '\\.pdb$'   (at PDB.0.0)
INFO:       - 1c2\f06\1c2f06a9172359ef0e7599536966edff86498b63\1c2f06a9172359ef0e7599536966edff86498b63\README.yaml
INFO:       - 21e\025\21e0257dc453a389dfecaf1774e46253c23f4f5d\21e0257dc453a389dfecaf1774e46253c23f4f5d\README.yaml
INFO:       - 273\eca\273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b\273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b\README.yaml
INFO:       - e61\525\e61525dce3f7538ed14d8371ae22cad3e41c3d89\e61525dce3f7538ed14d8371ae22cad3e41c3d89\README.yaml

These just a matter of moving step2_drude.psf from pdb to psf?

[MagnusSletten]

We currently require pdb with openMM sims, but a lot of them only have psf. Guessing schema should be changed accordingly? i.e openMM require at least one of pdb or psf?

INFO: Files scanned: 854
INFO: Total validation errors: 13
INFO:
INFO:  1. 8×  'PDB' is a required property   (at <root>)
INFO:       - 21e\025\21e0257dc453a389dfecaf1774e46253c23f4f5d\21e0257dc453a389dfecaf1774e46253c23f4f5d\README.yaml
INFO:       - 244\97f\24497f8f740c4466d91660c34cb1c2295265ede5\24497f8f740c4466d91660c34cb1c2295265ede5\README.yaml
INFO:       - 273\eca\273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b\273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b\README.yaml
INFO:       - 6a1\bbc\6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72\6a1bbc478e03fca6d1567f3d9451cfe5c8aadc72\README.yaml
INFO:       - 780\d37\780d3763c456a6837a6d65f48cc7e7b14e4a3a6e\780d3763c456a6837a6d65f48cc7e7b14e4a3a6e\README.yaml
INFO:       - 7f1\f10\7f1f101895eed0e5b5344166106a5710ce18a82c\7f1f101895eed0e5b5344166106a5710ce18a82c\README.yaml
INFO:       - ef4\520\ef45203f9f3dec57f2dcffb6fee9b51fe9447f08\ef45203f9f3dec57f2dcffb6fee9b51fe9447f08\README.yaml
INFO:       - fb8\2e4\fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6\fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6\README.yaml
INFO:
INFO:  2. 2×  'PSF' is a required property   (at <root>)
INFO:       - 6d9\ea1\6d9ea166a012ce72b5552c6cb9589033d9fd3edf\6d9ea166a012ce72b5552c6cb9589033d9fd3edf\README.yaml
INFO:       - 9da\554\9da554e9ba7fc98d12d7bebfcc0e9defe3617bd7\9da554e9ba7fc98d12d7bebfcc0e9defe3617bd7\README.yaml
INFO:
INFO:  3. 2×  'struct.psf' does not match '\\.pdb$'   (at PDB.0.0)
INFO:       - 6d9\ea1\6d9ea166a012ce72b5552c6cb9589033d9fd3edf\6d9ea166a012ce72b5552c6cb9589033d9fd3edf\README.yaml
INFO:       - 9da\554\9da554e9ba7fc98d12d7bebfcc0e9defe3617bd7\9da554e9ba7fc98d12d7bebfcc0e9defe3617bd7\README.yaml
INFO:
INFO:  4. 1×  {'POPC': {'NAME': 'POPC', 'MAPPING': 'mappingPOPCcharmmPolarizable.yaml', 'COUNT': [34, 38]}} does not have enough properties   (at COMPOSITION)
INFO:       - cf4\20a\cf420a356ed12c3697465d9933876dfbef382e98\cf420a356ed12c3697465d9933876dfbef382e98\README.yaml

[comcon1]

We currently require pdb with openMM sims, but a lot of them only have psf. Guessing schema should be changed accordingly? i.e openMM require at least one of pdb or psf?

Let's ask @batukav. He has added these systems.

[mdondrup]

This looks good to me if it reduces the number of validation errors. Most of these changes are outside of what affects the front-end but will approve anyway.