Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

adding PBE0 version of NAGL2 vacuum benchmark as new DS #385

Merged
merged 1 commit into from
Sep 18, 2024
Merged

adding PBE0 version of NAGL2 vacuum benchmark as new DS #385

merged 1 commit into from
Sep 18, 2024

Conversation

amcisaac
Copy link
Collaborator

@amcisaac amcisaac commented Sep 18, 2024 •
edited
Loading

New Submission Checklist

  • Created a new folder in the submissions directory containing the dataset
  • Added README.md describing the dataset see here for examples
  • All files used to produce the dataset are included with a description
  • Dataset follows the QCSubmit schema defined for Datasets, OptimizationDatasets and TorsionDriveDatasets
  • Dataset filename matches pattern dataset*.json; may feature a compression extension, such as .bz2
  • A PDF depicting the molecules is attached, in the case of torsiondrives this should include the highlighting of the central bond, this can be done automatically using qcsubmit.
  • QCSubmit validation passed
  • Made a new dataset entry in the mapping table in repository README.md
  • Ready to submit!

Compute Expansion Checklist

  • Compute expansion filename matches pattern compute*.json; may feature a compression extension, such as .bz2
  • QCSubmit validation passed
  • Ready to submit!

@openff-dangerbot
Copy link
Contributor

QCSubmit Validation Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/dataset.json.bz2
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type DataSet
Elements I ,Br ,F ,H ,C ,P ,S ,Cl ,O ,N
Valid Cmiles 🔥
Connected Dihedrals 🔥
No Linear Torsions 🔥
No Molecular Complexes 🔥
Valid Constraints 🔥
Complete Metatdata 🔥

QC Specification Report

submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1/dataset.json.bz2/pbe0/def2-TZVPPD
Specification Name pbe0/def2-TZVPPD
Method pbe0
Basis def2-TZVPPD
Wavefunction Protocol orbitals_and_eigenvalues
Implicit Solvent
Keywords {"dft_spherical_points": 590, "dft_radial_points": 99}
Validated 🔥
Valid SCF Properties 🔥
Full Basis Coverage 🔥
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.4
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

lilyminium
lilyminium approved these changes Sep 18, 2024
View reviewed changes
Copy link
Contributor

@lilyminium lilyminium left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM, thanks @amcisaac!

Assuming this goes well, could you please add the ddx water spec as an additional compute.json into this directory? I'll start this on compute-pyddx too to make sure we're running the same versions of Psi4 too.

@amcisaac amcisaac merged commit 7c35af7 into master Sep 18, 2024
5 checks passed
@amcisaac amcisaac deleted the actually-update-nagl-specs branch September 18, 2024 23:55
@amcisaac
Copy link
Collaborator Author

Sounds good, will do! And yes I meant to post a comment asking for compute-pyddx, thanks for thinking of that.

@openff-dangerbot
Copy link
Contributor

Lifecycle - QCSubmit Submission Report : SUCCESS
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-18 23:56 UTC

Response from public QCArchive:

None
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Current status - Error Cycling

Consider manually moving this.

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-19 05:13 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 40 1 968 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-19 12:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 41 0 968 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-20 12:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 45 69 895 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-21 12:03 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 45 0 964 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-22 12:03 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 45 0 964 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-22 13:18 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 45 0 964 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-22 19:25 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 45 60 904 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-22 20:17 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 45 66 898 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-23 12:04 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 47 72 890 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-23 19:45 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 47 63 899 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-24 04:14 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 47 0 962 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-24 12:03 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 47 0 962 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Lifecycle - Error Cycling Report
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-24 21:45 UTC

All errored tasks will be restarted.
Errored states prior to restart reported below.

ResultRecord current status

specification COMPLETE RUNNING WAITING ERROR CANCELLED INVALID DELETED
pbe0/def2-TZVPPD 136 87 786 0 0 0 0

ResultRecord Error Tracebacks:

Tracebacks (click to expand)
QCSubmit version information(click to expand)
version
openff.qcsubmit 0.53.0
openff.toolkit 0.16.3
basis_set_exchange 0.10
qcelemental 0.28.0
rdkit 2024.03.5

@openff-dangerbot
Copy link
Contributor

Current status - Archived/Complete

Consider manually moving this.

@openff-dangerbot
Copy link
Contributor

Lifecycle - Archived/Complete
Dataset Name OpenFF NAGL2 ESP Timing Benchmark v1.1
Dataset Type singlepoint
UTC Datetime 2024-09-25 08:09 UTC

Dataset Complete!

@j-wags j-wags removed the tracking label Nov 5, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@lilyminium lilyminium lilyminium approved these changes

@ntBre ntBre Awaiting requested review from ntBre

Assignees
No one assigned
Labels
complete compute-pyddx
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
4 participants
@amcisaac @openff-dangerbot @lilyminium @j-wags