Update sulfur hessian dataset with create_basic_dataset

README.md

@@ -243,6 +243,7 @@ These are currently used to compute properties of a minimum energy conformation
 |`OpenFF NAGL2 ESP Timing Benchmark v1.0` | [2024-09-06-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-06-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.0) | Single point ESP calculations for timing/memory benchmarking | 'P', 'S', 'N', 'C', 'Cl', 'F', 'Br', 'O', 'H', 'I' | |
 |`OpenFF NAGL2 ESP Timing Benchmark v1.1` | [2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-18-OpenFF-NAGL2-ESP-Timing-Benchmark-v1.1) | Single point ESP calculations for timing/memory benchmarking | 'P', 'S', 'N', 'C', 'Cl', 'F', 'Br', 'O', 'H', 'I' | |
 |`OpenFF Sulfur Hessian Training Coverage Supplement v1.0` | [2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-18-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.0) | Additional Hessian training data for Sage sulfur and phosphorus parameters (from ['OpenFF Sulfur Optimization Training Coverage Supplement v1.0'](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-Supplement-v1.0)) | O, S, C, Cl, P, N, F, Br, H | |
+|`OpenFF Sulfur Hessian Training Coverage Supplement v1.1` | [2024-11-08-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.1](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-11-08-OpenFF-Sulfur-Hessian-Training-Coverage-Supplement-v1.1) | Additional Hessian training data for Sage sulfur and phosphorus parameters (from ['OpenFF Sulfur Optimization Training Coverage Supplement v1.0'](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-09-11-OpenFF-Sulfur-Optimization-Training-Coverage-Supplement-v1.0)) | O, S, C, Cl, P, N, F, Br, H | |
 | `OpenFF Aniline Para Hessian v1.0` | [2024-10-07-OpenFF-Aniline-Para-Hessian-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Aniline-Para-Hessian-v1.0) | Hessian single points for the final molecules in the `OpenFF Aniline Para Opt v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-04-02-OpenFF-Aniline-Para-Opt-v1.0) | 'O', 'Cl', 'S', 'Br', 'H', 'F', 'N', 'C' ||
 |`OpenFF Gen2 Hessian Dataset Protomers v1.0` | [2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-07-OpenFF-Gen2-Hessian-Dataset-Protomers-v1.0/) | Hessian single points for the final molecules in the `OpenFF Gen2 Optimization Dataset Protomers v1.0` [dataset](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2021-12-21-OpenFF-Gen2-Optimization-Set-Protomers) | 'H', 'C', 'Cl', 'P', 'F', 'Br', 'O', 'N', 'S'||
 | `MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0` | [2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0](https://github.com/openforcefield/qca-dataset-submission/tree/master/submissions/2024-10-11-MLPepper-RECAP-Optimized-Fragments-Add-Iodines-v1.0)  | Set of diverse iodine containing molecules with a number of calculated electrostatic properties.   | Br, Cl, S, B, O, Si, C, N, I, P, H, F|   |

submissions/2024-11-08-Sulfur-Hessian-Training-Coverage-Supplement-v1.1/README.md

@@ -0,0 +1,68 @@
+# OpenFF Sulfur Hessian Training Coverage Supplement v1.1
+
+## Description
+
+A basic data set created to improve the training coverage of sulfonic and
+phosphonic acids, sulfone, sulfonate, sulfinyl, sulfoximine, sulfonamides,
+thioether, and 1,3-thiazole groups. The structures in this data set are the
+optimized geometries from `OpenFF Sulfur Optimization Training Coverage
+Supplement v1.0`.
+
+## General Information
+
+* Date: 2024-11-08
+* Class: OpenFF Optimization Dataset
+* Purpose: Improve coverage in Sage
+* Name: OpenFF Sulfur Hessian Training Coverage Supplement v1.1
+* Number of unique molecules: 129
+* Number of filtered molecules: 0
+* Number of conformers: 899
+* Number of conformers per molecule (min, mean, max): 1, 6.97, 10
+* Mean molecular weight: 218.80
+* Max molecular weight: 493.37
+* Charges: [-2.0, -1.0, 0.0]
+* Dataset submitter: Brent Westbrook
+* Dataset generator: Brent Westbrook
+
+## QCSubmit Generation Pipeline
+
+* `generate.py`: This script shows how the dataset was prepared.
+
+
+## QCSubmit Manifest
+
+* `generate.py`: Script describing dataset generation and submission
+* `input-environment.yaml`: Environment file used to create the Python environment for the script
+* `full-environment.yaml`: Fully-resolved environment used to execute the script
+* `opt.toml`: Experimental [qcaide](https://github.com/ntBre/qcaide) input file for defining
+variables used throughout the QCA submission process
+* `dataset.json.bz2`: Compressed dataset ready for submission
+* `dataset.pdf`: Visualization of dataset molecules
+* `dataset.smi`: SMILES strings for dataset molecules
+
+## Metadata
+
+* Elements: {O, S, C, Cl, P, N, F, Br, H}
+* Spec: default
+	* basis: DZVP
+	* implicit_solvent: None
+	* keywords: {}
+	* maxiter: 200
+	* method: B3LYP-D3BJ
+	* program: psi4
+	* SCF properties:
+		* dipole
+		* quadrupole
+		* wiberg_lowdin_indices
+		* mayer_indices
+
+## Changelog
+v1.0 included a manual implementation of
+`OptimizationResultCollection.create_basic_dataset` that failed to preserve
+QCArchive molecule IDs between the optimization and single-point datasets.
+Unfortunately, this issue would not have been avoided by that version of
+`create_basic_dataset` either. The issue has been fixed in openff-qcsubmit
+[version
+0.54](https://github.com/openforcefield/openff-qcsubmit/releases/tag/0.54.0), so
+the environment has been updated to use this release, and the `generate.py`
+script has been updated to use `create_basic_dataset`.

submissions/2024-11-08-Sulfur-Hessian-Training-Coverage-Supplement-v1.1/full-environment.yaml

@@ -0,0 +1,309 @@
+name: qcarchive-user-submit
+channels:
+  - openeye
+  - conda-forge
+dependencies:
+  - _libgcc_mutex=0.1=conda_forge
+  - _openmp_mutex=4.5=2_gnu
+  - ambertools=23.6=cuda_None_nompi_py311h4a53416_105
+  - annotated-types=0.7.0=pyhd8ed1ab_0
+  - anyio=4.6.2.post1=pyhd8ed1ab_0
+  - apsw=3.46.1.0=py311h333efcf_1
+  - argcomplete=3.5.1=pyhd8ed1ab_0
+  - argon2-cffi=23.1.0=pyhd8ed1ab_0
+  - argon2-cffi-bindings=21.2.0=py311h9ecbd09_5
+  - arpack=3.9.1=nompi_h77f6705_101
+  - arrow=1.3.0=pyhd8ed1ab_0
+  - asttokens=2.4.1=pyhd8ed1ab_0
+  - async-lru=2.0.4=pyhd8ed1ab_0
+  - attrs=24.2.0=pyh71513ae_0
+  - babel=2.16.0=pyhd8ed1ab_0
+  - basis_set_exchange=0.10=pyhd8ed1ab_1
+  - beautifulsoup4=4.12.3=pyha770c72_0
+  - bleach=6.2.0=pyhd8ed1ab_0
+  - blosc=1.21.6=hef167b5_0
+  - brotli=1.1.0=hb9d3cd8_2
+  - brotli-bin=1.1.0=hb9d3cd8_2
+  - brotli-python=1.1.0=py311hfdbb021_2
+  - bson=0.5.9=py_0
+  - bzip2=1.0.8=h4bc722e_7
+  - c-ares=1.34.2=heb4867d_0
+  - c-blosc2=2.15.1=hc57e6cf_0
+  - ca-certificates=2024.8.30=hbcca054_0
+  - cached-property=1.5.2=hd8ed1ab_1
+  - cached_property=1.5.2=pyha770c72_1
+  - cachetools=5.5.0=pyhd8ed1ab_0
+  - cairo=1.18.0=hebfffa5_3
+  - certifi=2024.8.30=pyhd8ed1ab_0
+  - cffi=1.17.1=py311hf29c0ef_0
+  - chardet=5.2.0=py311h38be061_2
+  - charset-normalizer=3.4.0=pyhd8ed1ab_0
+  - colorama=0.4.6=pyhd8ed1ab_0
+  - comm=0.2.2=pyhd8ed1ab_0
+  - contourpy=1.3.0=py311hd18a35c_2
+  - cudatoolkit=11.8.0=h4ba93d1_13
+  - cycler=0.12.1=pyhd8ed1ab_0
+  - debugpy=1.8.8=py311hfdbb021_0
+  - decorator=5.1.1=pyhd8ed1ab_0
+  - defusedxml=0.7.1=pyhd8ed1ab_0
+  - entrypoints=0.4=pyhd8ed1ab_0
+  - exceptiongroup=1.2.2=pyhd8ed1ab_0
+  - executing=2.1.0=pyhd8ed1ab_0
+  - fftw=3.3.10=nompi_hf1063bd_110
+  - font-ttf-dejavu-sans-mono=2.37=hab24e00_0
+  - font-ttf-inconsolata=3.000=h77eed37_0
+  - font-ttf-source-code-pro=2.038=h77eed37_0
+  - font-ttf-ubuntu=0.83=h77eed37_3
+  - fontconfig=2.15.0=h7e30c49_1
+  - fonts-conda-ecosystem=1=0
+  - fonts-conda-forge=1=0
+  - fonttools=4.54.1=py311h2dc5d0c_1
+  - fqdn=1.5.1=pyhd8ed1ab_0
+  - freetype=2.12.1=h267a509_2
+  - freetype-py=2.3.0=pyhd8ed1ab_0
+  - greenlet=3.1.1=py311hfdbb021_0
+  - h11=0.14.0=pyhd8ed1ab_0
+  - h2=4.1.0=pyhd8ed1ab_0
+  - hdf4=4.2.15=h2a13503_7
+  - hdf5=1.14.4=nompi_h2d575fe_103
+  - hpack=4.0.0=pyh9f0ad1d_0
+  - httpcore=1.0.6=pyhd8ed1ab_0
+  - httpx=0.27.2=pyhd8ed1ab_0
+  - hyperframe=6.0.1=pyhd8ed1ab_0
+  - icu=75.1=he02047a_0
+  - idna=3.10=pyhd8ed1ab_0
+  - importlib-metadata=8.5.0=pyha770c72_0
+  - importlib_metadata=8.5.0=hd8ed1ab_0
+  - importlib_resources=6.4.5=pyhd8ed1ab_0
+  - iniconfig=2.0.0=pyhd8ed1ab_0
+  - ipykernel=6.29.5=pyh3099207_0
+  - ipython=8.29.0=pyh707e725_0
+  - ipywidgets=8.1.5=pyhd8ed1ab_0
+  - isoduration=20.11.0=pyhd8ed1ab_0
+  - jedi=0.19.1=pyhd8ed1ab_0
+  - jinja2=3.1.4=pyhd8ed1ab_0
+  - joblib=1.4.2=pyhd8ed1ab_0
+  - json5=0.9.25=pyhd8ed1ab_0
+  - jsonpointer=3.0.0=py311h38be061_1
+  - jsonschema=4.23.0=pyhd8ed1ab_0
+  - jsonschema-specifications=2024.10.1=pyhd8ed1ab_0
+  - jsonschema-with-format-nongpl=4.23.0=hd8ed1ab_0
+  - jupyter-lsp=2.2.5=pyhd8ed1ab_0
+  - jupyter_client=8.6.3=pyhd8ed1ab_0
+  - jupyter_core=5.7.2=pyh31011fe_1
+  - jupyter_events=0.10.0=pyhd8ed1ab_0
+  - jupyter_server=2.14.2=pyhd8ed1ab_0
+  - jupyter_server_terminals=0.5.3=pyhd8ed1ab_0
+  - jupyterlab=4.2.5=pyhd8ed1ab_0
+  - jupyterlab_pygments=0.3.0=pyhd8ed1ab_1
+  - jupyterlab_server=2.27.3=pyhd8ed1ab_0
+  - jupyterlab_widgets=3.0.13=pyhd8ed1ab_0
+  - keyutils=1.6.1=h166bdaf_0
+  - kiwisolver=1.4.7=py311hd18a35c_0
+  - krb5=1.21.3=h659f571_0
+  - lcms2=2.16=hb7c19ff_0
+  - ld_impl_linux-64=2.43=h712a8e2_2
+  - lerc=4.0.0=h27087fc_0
+  - libaec=1.1.3=h59595ed_0
+  - libblas=3.9.0=25_linux64_openblas
+  - libboost=1.84.0=hb8260a3_6
+  - libboost-python=1.84.0=py311h5b7b71f_6
+  - libbrotlicommon=1.1.0=hb9d3cd8_2
+  - libbrotlidec=1.1.0=hb9d3cd8_2
+  - libbrotlienc=1.1.0=hb9d3cd8_2
+  - libcblas=3.9.0=25_linux64_openblas
+  - libcurl=8.10.1=hbbe4b11_0
+  - libdeflate=1.22=hb9d3cd8_0
+  - libedit=3.1.20191231=he28a2e2_2
+  - libev=4.33=hd590300_2
+  - libexpat=2.6.4=h5888daf_0
+  - libffi=3.4.2=h7f98852_5
+  - libgcc=14.2.0=h77fa898_1
+  - libgcc-ng=14.2.0=h69a702a_1
+  - libgfortran=14.2.0=h69a702a_1
+  - libgfortran-ng=14.2.0=h69a702a_1
+  - libgfortran5=14.2.0=hd5240d6_1
+  - libglib=2.82.2=h2ff4ddf_0
+  - libgomp=14.2.0=h77fa898_1
+  - libiconv=1.17=hd590300_2
+  - libjpeg-turbo=3.0.0=hd590300_1
+  - liblapack=3.9.0=25_linux64_openblas
+  - libnetcdf=4.9.2=nompi_h2564987_115
+  - libnghttp2=1.64.0=h161d5f1_0
+  - libnsl=2.0.1=hd590300_0
+  - libopenblas=0.3.28=pthreads_h94d23a6_1
+  - libpng=1.6.44=hadc24fc_0
+  - libpq=16.4=h2d7952a_3
+  - librdkit=2024.03.5=h79cfef2_3
+  - libsodium=1.0.20=h4ab18f5_0
+  - libsqlite=3.46.1=hadc24fc_0
+  - libssh2=1.11.0=h0841786_0
+  - libstdcxx=14.2.0=hc0a3c3a_1
+  - libstdcxx-ng=14.2.0=h4852527_1
+  - libtiff=4.7.0=he137b08_1
+  - libuuid=2.38.1=h0b41bf4_0
+  - libwebp-base=1.4.0=hd590300_0
+  - libxcb=1.17.0=h8a09558_0
+  - libxcrypt=4.4.36=hd590300_1
+  - libxml2=2.13.4=hb346dea_2
+  - libzip=1.11.2=h6991a6a_0
+  - libzlib=1.3.1=hb9d3cd8_2
+  - lz4-c=1.9.4=hcb278e6_0
+  - markupsafe=3.0.2=py311h2dc5d0c_0
+  - matplotlib-base=3.9.2=py311h2b939e6_2
+  - matplotlib-inline=0.1.7=pyhd8ed1ab_0
+  - mda-xdrlib=0.2.0=pyhd8ed1ab_0
+  - mdtraj=1.10.1=py311h4734c11_0
+  - mistune=3.0.2=pyhd8ed1ab_0
+  - msgpack-python=1.1.0=py311hd18a35c_0
+  - munkres=1.1.4=pyh9f0ad1d_0
+  - nbclient=0.10.0=pyhd8ed1ab_0
+  - nbconvert-core=7.16.4=pyhd8ed1ab_1
+  - nbformat=5.10.4=pyhd8ed1ab_0
+  - ncurses=6.5=he02047a_1
+  - nest-asyncio=1.6.0=pyhd8ed1ab_0
+  - netcdf-fortran=4.6.1=nompi_ha5d1325_107
+  - networkx=3.4.2=pyhd8ed1ab_1
+  - nomkl=1.0=h5ca1d4c_0
+  - notebook=7.2.2=pyhd8ed1ab_0
+  - notebook-shim=0.2.4=pyhd8ed1ab_0
+  - numexpr=2.10.1=py311h38b10cd_103
+  - numpy=1.26.4=py311h64a7726_0
+  - ocl-icd=2.3.2=hd590300_1
+  - ocl-icd-system=1.0.0=1
+  - openeye-toolkits=2024.1.3=py311_0
+  - openff-amber-ff-ports=0.0.4=pyhca7485f_0
+  - openff-forcefields=2024.09.0=pyhff2d567_0
+  - openff-interchange=0.4.0=pyhd8ed1ab_0
+  - openff-interchange-base=0.4.0=pyhd8ed1ab_0
+  - openff-qcsubmit=0.54.0=pyhd8ed1ab_0
+  - openff-toolkit=0.16.5=pyhd8ed1ab_0
+  - openff-toolkit-base=0.16.5=pyhd8ed1ab_0
+  - openff-units=0.2.2=pyhca7485f_0
+  - openff-utilities=0.1.12=pyhd8ed1ab_0
+  - openjpeg=2.5.2=h488ebb8_0
+  - openmm=8.1.2=py311he040c58_2
+  - openssl=3.3.2=hb9d3cd8_0
+  - overrides=7.7.0=pyhd8ed1ab_0
+  - packaging=24.1=pyhd8ed1ab_0
+  - pandas=2.2.3=py311h7db5c69_1
+  - pandocfilters=1.5.0=pyhd8ed1ab_0
+  - panedr=0.8.0=pyhd8ed1ab_0
+  - parmed=4.3.0=py311h8cc7b42_0
+  - parso=0.8.4=pyhd8ed1ab_0
+  - pcre2=10.44=hba22ea6_2
+  - perl=5.32.1=7_hd590300_perl5
+  - pexpect=4.9.0=pyhd8ed1ab_0
+  - pickleshare=0.7.5=py_1003
+  - pillow=11.0.0=py311h49e9ac3_0
+  - pint=0.23=pyhd8ed1ab_1
+  - pip=24.3.1=pyh8b19718_0
+  - pixman=0.43.2=h59595ed_0
+  - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
+  - platformdirs=4.3.6=pyhd8ed1ab_0
+  - pluggy=1.5.0=pyhd8ed1ab_0
+  - prometheus_client=0.21.0=pyhd8ed1ab_0
+  - prompt-toolkit=3.0.48=pyha770c72_0
+  - psutil=6.1.0=py311h9ecbd09_0
+  - pthread-stubs=0.4=hb9d3cd8_1002
+  - ptyprocess=0.7.0=pyhd3deb0d_0
+  - pure_eval=0.2.3=pyhd8ed1ab_0
+  - py-cpuinfo=9.0.0=pyhd8ed1ab_0
+  - pycairo=1.27.0=py311h124c5f0_0
+  - pycalverter=1.6.1=pyhd8ed1ab_1
+  - pycparser=2.22=pyhd8ed1ab_0
+  - pydantic=2.9.2=pyhd8ed1ab_0
+  - pydantic-core=2.23.4=py311h9e33e62_0
+  - pyedr=0.8.0=pyhd8ed1ab_0
+  - pygments=2.18.0=pyhd8ed1ab_0
+  - pyjwt=2.9.0=pyhd8ed1ab_1
+  - pyparsing=3.2.0=pyhd8ed1ab_1
+  - pysocks=1.7.1=pyha2e5f31_6
+  - pytables=3.10.1=py311h3ebe2b2_3
+  - pytest=8.3.3=pyhd8ed1ab_0
+  - python=3.11.10=hc5c86c4_3_cpython
+  - python-constraint=1.4.0=py_0
+  - python-dateutil=2.9.0=pyhd8ed1ab_0
+  - python-fastjsonschema=2.20.0=pyhd8ed1ab_0
+  - python-json-logger=2.0.7=pyhd8ed1ab_0
+  - python-tzdata=2024.2=pyhd8ed1ab_0
+  - python_abi=3.11=5_cp311
+  - pytz=2024.1=pyhd8ed1ab_0
+  - pyyaml=6.0.2=py311h9ecbd09_1
+  - pyzmq=26.2.0=py311h7deb3e3_3
+  - qcelemental=0.28.0=pyhd8ed1ab_1
+  - qcportal=0.56=pyhd8ed1ab_1
+  - qhull=2020.2=h434a139_5
+  - rdkit=2024.03.5=py311h845bd92_3
+  - readline=8.2=h8228510_1
+  - referencing=0.35.1=pyhd8ed1ab_0
+  - regex=2024.11.6=py311h9ecbd09_0
+  - reportlab=4.2.5=py311h9ecbd09_0
+  - requests=2.32.3=pyhd8ed1ab_0
+  - rfc3339-validator=0.1.4=pyhd8ed1ab_0
+  - rfc3986-validator=0.1.1=pyh9f0ad1d_0
+  - rlpycairo=0.2.0=pyhd8ed1ab_0
+  - rpds-py=0.21.0=py311h9e33e62_0
+  - scipy=1.14.1=py311he9a78e4_1
+  - send2trash=1.8.3=pyh0d859eb_0
+  - setuptools=75.3.0=pyhd8ed1ab_0
+  - six=1.16.0=pyh6c4a22f_0
+  - smirnoff99frosst=1.1.0=pyh44b312d_0
+  - snappy=1.2.1=ha2e4443_0
+  - sniffio=1.3.1=pyhd8ed1ab_0
+  - soupsieve=2.5=pyhd8ed1ab_1
+  - sqlalchemy=2.0.36=py311h9ecbd09_0
+  - sqlite=3.46.1=h9eae976_0
+  - stack_data=0.6.2=pyhd8ed1ab_0
+  - tabulate=0.9.0=pyhd8ed1ab_1
+  - terminado=0.18.1=pyh0d859eb_0
+  - tinycss2=1.4.0=pyhd8ed1ab_0
+  - tk=8.6.13=noxft_h4845f30_101
+  - tomli=2.0.2=pyhd8ed1ab_0
+  - tornado=6.4.1=py311h9ecbd09_1
+  - tqdm=4.67.0=pyhd8ed1ab_0
+  - traitlets=5.14.3=pyhd8ed1ab_0
+  - types-python-dateutil=2.9.0.20241003=pyhff2d567_0
+  - typing-extensions=4.12.2=hd8ed1ab_0
+  - typing_extensions=4.12.2=pyha770c72_0
+  - typing_utils=0.1.0=pyhd8ed1ab_0
+  - tzdata=2024b=hc8b5060_0
+  - unicodedata2=15.1.0=py311h9ecbd09_1
+  - unidecode=1.3.8=pyhd8ed1ab_0
+  - uri-template=1.3.0=pyhd8ed1ab_0
+  - urllib3=2.2.3=pyhd8ed1ab_0
+  - wcwidth=0.2.13=pyhd8ed1ab_0
+  - webcolors=24.8.0=pyhd8ed1ab_0
+  - webencodings=0.5.1=pyhd8ed1ab_2
+  - websocket-client=1.8.0=pyhd8ed1ab_0
+  - wheel=0.44.0=pyhd8ed1ab_0
+  - widgetsnbextension=4.0.13=pyhd8ed1ab_0
+  - xmltodict=0.14.2=pyhd8ed1ab_0
+  - xorg-libice=1.1.1=hb9d3cd8_1
+  - xorg-libsm=1.2.4=he73a12e_1
+  - xorg-libx11=1.8.10=h4f16b4b_0
+  - xorg-libxau=1.0.11=hb9d3cd8_1
+  - xorg-libxdmcp=1.1.5=hb9d3cd8_0
+  - xorg-libxext=1.3.6=hb9d3cd8_0
+  - xorg-libxrender=0.9.11=hb9d3cd8_1
+  - xorg-libxt=1.3.0=hb9d3cd8_2
+  - xorg-xorgproto=2024.1=hb9d3cd8_1
+  - xz=5.2.6=h166bdaf_0
+  - yaml=0.2.5=h7f98852_2
+  - zeromq=4.3.5=h3b0a872_6
+  - zipp=3.20.2=pyhd8ed1ab_0
+  - zlib=1.3.1=hb9d3cd8_2
+  - zlib-ng=2.2.2=h5888daf_0
+  - zstandard=0.23.0=py311hbc35293_1
+  - zstd=1.5.6=ha6fb4c9_0
+  - pip:
+      - amberutils==21.0
+      - edgembar==0.2
+      - mmpbsa-py==16.0
+      - packmol-memgen==2024.2.9
+      - pdb4amber==22.0
+      - pymsmt==22.0
+      - pytraj==2.0.6
+      - qcaide==0.0.0
+      - sander==22.0
+prefix: /home/brent/mambaforge/envs/qcarchive-user-submit