diff --git a/.github/workflows/run.yaml b/.github/workflows/run.yaml index fd6b160..18061c7 100644 --- a/.github/workflows/run.yaml +++ b/.github/workflows/run.yaml @@ -152,13 +152,30 @@ jobs: echo input_dir="${input_dir}" >> $GITHUB_ENV + - name: tar results + shell: bash -l {0} + run: | + bzip2 tmp.sqlite + micromamba env export > env.yaml + input_files=$(python get_files.py ${{ inputs.path }}) + tar cf results.tar \ + tmp.sqlite.bz2 $input_dir/output/{dde,icrmsd,rmsd,tfd}.csv \ + $input_dir/output/{dde,rmsd,rmsd_cdf,tfd,tfd_cdf,bonds,angles,dihedrals,impropers}.png \ + env.yaml main.py $input_files + + - name: Archive results + uses: actions/upload-artifact@v4 + with: + name: results + path: results.tar + retention-days: 14 + - name: Upload to zenodo env: ZENODO_TOKEN: ${{ secrets.ZENODO_TOKEN }} + ZENODO_URL: "https://zenodo.org" shell: bash -l {0} run: | - bzip2 tmp.sqlite - micromamba env export > env.yaml input_files=$(python get_files.py ${{ inputs.path }}) python zenodo_upload.py --title "YDS Upload ${{ inputs.pr_number }}" \ tmp.sqlite.bz2 $input_dir/output/{dde,icrmsd,rmsd,tfd}.csv \ diff --git a/README.md b/README.md index 7e2d33d..57ff179 100644 --- a/README.md +++ b/README.md @@ -48,13 +48,15 @@ See [datasets/README.md](datasets/README.md) ## Benchmark Results -| Submission | Description | DOI | -|----------------------------|-----------------------------------|--------------------------------------------------------------------| -| [Sage-2.1.0] | Constrained openff-2.1.0.offxml | [10.5281/zenodo.14053221](https://doi.org/10.5281/zenodo.14053221) | -| [Sage-2.1.0-unconstrained] | Unconstrained openff-2.1.0.offxml | [10.5281/zenodo.14058464](https://doi.org/10.5281/zenodo.14058464) | +| Submission | Description | DOI | +|-------------------------------|-----------------------------------|--------------------------------------------------------------------| +| [Sage-2.1.0] | Constrained openff-2.1.0.offxml | [10.5281/zenodo.14053221](https://doi.org/10.5281/zenodo.14053221) | +| [Sage-2.1.0-unconstrained] | Unconstrained openff-2.1.0.offxml | [10.5281/zenodo.14058464](https://doi.org/10.5281/zenodo.14058464) | +| [Parsley-1.3.1-unconstrained] | Unconstrained openff-1.3.1.offxml | [10.5281/zenodo.14172472](https://doi.org/10.5281/zenodo.14172472) | [Sage-2.1.0]: submissions/2024-11-07-Sage-2.1.0 [Sage-2.1.0-unconstrained]: submissions/2024-11-08-Sage-2.1.0-unconstrained +[Parsley-1.3.1-unconstrained]: submissions/2024-11-13-Parsley-1.3.1 diff --git a/datasets/OpenFF-Industry-Benchmark-Season-1-v1.1/README.md b/datasets/OpenFF-Industry-Benchmark-Season-1-v1.1/README.md index a9a95f4..c8905f3 100644 --- a/datasets/OpenFF-Industry-Benchmark-Season-1-v1.1/README.md +++ b/datasets/OpenFF-Industry-Benchmark-Season-1-v1.1/README.md @@ -5,3 +5,12 @@ Namely, the dataset name and `chunksize` are now passed via the command line rather than being part of a config file (`industry.yaml` in this case). For that reason, a copy of the version of `download_and_filter_dataset.py` (previously called `new_dataset.py`) is also included here. + +Additionally, the cache file `first100.json` contains the first 100 entries in +from `cache.json` for testing purposes. This file was produced by manipulating +`cache.json` with `jq`: + +``` shell +jq '{qm_molecules: .qm_molecules[:100], tag: .tag, version: .version}' cache.json > first100.json +``` + diff --git a/datasets/OpenFF-Industry-Benchmark-Season-1-v1.1/first100.json b/datasets/OpenFF-Industry-Benchmark-Season-1-v1.1/first100.json new file mode 100644 index 0000000..daab8fd --- /dev/null +++ b/datasets/OpenFF-Industry-Benchmark-Season-1-v1.1/first100.json @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bd7f171f143e9c4e994e182b0d698ecf5b4538a3a62c3015032a3010338c137 +size 475332 diff --git a/devtools/env.yaml b/devtools/env.yaml index 24cdb4c..63634f7 100644 --- a/devtools/env.yaml +++ b/devtools/env.yaml @@ -22,4 +22,4 @@ dependencies: - tqdm - pip: - - git+https://github.com/openforcefield/yammbs.git@0.1.0beta1 + - git+https://github.com/openforcefield/yammbs.git@0.1.0 diff --git a/get_files.py b/get_files.py index 58be072..0c32ce6 100644 --- a/get_files.py +++ b/get_files.py @@ -1,11 +1,24 @@ # read the config file supplied as the first argument and write the associated -# files to stdout +# files to stdout, if they exist +import logging import sys +from pathlib import Path from config import Config +logging.basicConfig(level=logging.INFO) +logger = logging.getLogger("get_files.py") + + +def maybe_print(path): + if Path(path).exists(): + print(path) + else: + logger.warning(f"skipping non-existent file: {path}") + + conf = Config.from_file(sys.argv[1]) -print(conf.forcefield) +maybe_print(conf.forcefield) for ds in conf.datasets: - print(ds) + maybe_print(ds) diff --git a/submissions/2024-11-13-Parsley-1.3.1/output/angles.png b/submissions/2024-11-13-Parsley-1.3.1/output/angles.png new file mode 100644 index 0000000..4c63dc7 Binary files /dev/null and b/submissions/2024-11-13-Parsley-1.3.1/output/angles.png differ diff --git a/submissions/2024-11-13-Parsley-1.3.1/output/bonds.png b/submissions/2024-11-13-Parsley-1.3.1/output/bonds.png new 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b/submissions/2024-11-13-Parsley-1.3.1/output/tfd_cdf.png differ diff --git a/submissions/2024-11-13-Parsley-1.3.1/yds.yaml b/submissions/2024-11-13-Parsley-1.3.1/yds.yaml new file mode 100644 index 0000000..59d3e1a --- /dev/null +++ b/submissions/2024-11-13-Parsley-1.3.1/yds.yaml @@ -0,0 +1,3 @@ +forcefield: openff_unconstrained-1.3.1.offxml +datasets: + - datasets/OpenFF-Industry-Benchmark-Season-1-v1.1/cache.json diff --git a/zenodo_upload.py b/zenodo_upload.py index 280aee0..4cfef99 100644 --- a/zenodo_upload.py +++ b/zenodo_upload.py @@ -6,6 +6,7 @@ import os import requests +from requests.exceptions import JSONDecodeError logging.basicConfig(level=logging.INFO) logger = logging.getLogger(__name__) @@ -15,23 +16,30 @@ parser.add_argument("--title", "-t") parser.add_argument("files", nargs="+") -URL = "https://zenodo.org" +URL = os.environ["ZENODO_URL"] TOKEN = os.environ["ZENODO_TOKEN"] HEADERS = {"Authorization": f"Bearer {TOKEN}"} -def check_status(response, expect): +def check_status(response, expect) -> bool: "Helper for checking that ``response.status_code`` matches ``expect``." - assert ( - response.status_code == expect - ), f"Request failed ({response.status_code}), body: {response.json()}" + if response.status_code != expect: + try: + body = response.json() + except JSONDecodeError as e: + body = e + msg = f"Request failed ({response.status_code}), body: {body}" + logger.error(msg) + return False + + return True def check_api_access(url, headers): logger.info("checking API access") r = requests.get(f"{url}/api/deposit/depositions", headers=headers) - check_status(r, 200) + return check_status(r, 200) def create_empty_upload(url, headers): @@ -41,11 +49,14 @@ def create_empty_upload(url, headers): json={}, headers=headers | {"Content-Type": "application/json"}, ) - check_status(r, 201) + if not check_status(r, 201): + return False return r.json() -def upload_file(bucket_url, filename, headers): +def upload_file(bucket_url, filename, headers) -> bool: + "Upload a file and return whether this succeeded or not" + logger.info(f"uploading file: `{filename}`") if not os.path.exists(filename): @@ -55,7 +66,7 @@ def upload_file(bucket_url, filename, headers): with open(filename, "rb") as f: path = os.path.basename(filename) r = requests.put(f"{bucket_url}/{path}", data=f, headers=headers) - check_status(r, 201) + return check_status(r, 201) def add_metadata(deposition_id, url, headers, title): @@ -77,22 +88,38 @@ def add_metadata(deposition_id, url, headers, title): headers=headers | {"Content-Type": "application/json"}, data=json.dumps(data), ) - check_status(r, 200) + return check_status(r, 200) + + +def with_retries(fn, retries): + "Run ``fn`` up to ``retries`` times or until it returns something truthy" + finished = False + while not finished and retries > 0: + finished = fn() + retries -= 1 + return finished def main(): args = parser.parse_args() - check_api_access(URL, HEADERS) - res = create_empty_upload(URL, HEADERS) + if not with_retries(lambda: check_api_access(URL, HEADERS), 5): + logger.error("No API access, exiting") + exit(1) + + if not (res := with_retries(lambda: create_empty_upload(URL, HEADERS), 5)): + logger.error("Failed to create empty upload, exiting") + exit(1) bucket_url = res["links"]["bucket"] deposition_id = res["id"] for f in args.files: - upload_file(bucket_url, f, HEADERS) + with_retries(lambda: upload_file(bucket_url, f, HEADERS), 5) - add_metadata(deposition_id, URL, HEADERS, title=args.title) + with_retries( + lambda: add_metadata(deposition_id, URL, HEADERS, title=args.title), 5 + ) if __name__ == "__main__":