diff --git a/devtools/conda-envs/dev-build.yml b/devtools/conda-envs/dev-build.yml
index 7bdb8d0..997db53 100644
--- a/devtools/conda-envs/dev-build.yml
+++ b/devtools/conda-envs/dev-build.yml
@@ -1,4 +1,4 @@
-name: polymerist-explicit
+name: polymerist-dev
 channels:
   - openeye
   - conda-forge
@@ -6,483 +6,533 @@ channels:
 dependencies:
   - _libgcc_mutex=0.1=conda_forge
   - _openmp_mutex=4.5=2_gnu
-  - absl-py=2.1.0=pyhd8ed1ab_0
-  - aiohttp=3.9.3=py311h459d7ec_0
-  - aiosignal=1.3.1=pyhd8ed1ab_0
+  - absl-py=2.1.0=pyhd8ed1ab_1
+  - alabaster=1.0.0=pyhd8ed1ab_1
+  - alsa-lib=1.2.13=hb9d3cd8_0
   - ambertools=23.3=py311h9fea076_6
-  - annotated-types=0.6.0=pyhd8ed1ab_0
-  - anyio=4.3.0=pyhd8ed1ab_0
+  - annotated-types=0.7.0=pyhd8ed1ab_1
+  - anyio=4.7.0=pyhd8ed1ab_0
   - anytree=2.12.1=pyhd8ed1ab_0
-  - argon2-cffi=23.1.0=pyhd8ed1ab_0
-  - argon2-cffi-bindings=21.2.0=py311h459d7ec_4
+  - argon2-cffi=23.1.0=pyhd8ed1ab_1
+  - argon2-cffi-bindings=21.2.0=py311h9ecbd09_5
   - arpack=3.8.0=nompi_h0baa96a_101
-  - arrow=1.3.0=pyhd8ed1ab_0
-  - ase=3.22.1=pyhd8ed1ab_1
-  - asttokens=2.4.1=pyhd8ed1ab_0
-  - astunparse=1.6.3=pyhd8ed1ab_0
-  - async-lru=2.0.4=pyhd8ed1ab_0
-  - attrs=23.2.0=pyh71513ae_0
-  - aws-c-auth=0.7.11=h0b4cabd_1
-  - aws-c-cal=0.6.9=h14ec70c_3
-  - aws-c-common=0.9.12=hd590300_0
-  - aws-c-compression=0.2.17=h572eabf_8
-  - aws-c-event-stream=0.4.1=h97bb272_2
-  - aws-c-http=0.8.0=h9129f04_2
-  - aws-c-io=0.14.0=hf8f278a_1
-  - aws-c-mqtt=0.10.1=h2b97f5f_0
-  - aws-c-s3=0.4.9=hca09fc5_0
-  - aws-c-sdkutils=0.1.13=h572eabf_1
-  - aws-checksums=0.1.17=h572eabf_7
-  - aws-crt-cpp=0.26.0=h04327c0_8
-  - aws-sdk-cpp=1.11.210=hba3e011_10
-  - babel=2.14.0=pyhd8ed1ab_0
-  - beautifulsoup4=4.12.3=pyha770c72_0
-  - binutils_impl_linux-64=2.40=hf600244_0
-  - binutils_linux-64=2.40=hbdbef99_2
-  - bleach=6.1.0=pyhd8ed1ab_0
-  - blinker=1.7.0=pyhd8ed1ab_0
-  - blosc=1.21.5=h0f2a231_0
-  - boltons=23.1.1=pyhd8ed1ab_0
-  - brotli=1.1.0=hd590300_1
-  - brotli-bin=1.1.0=hd590300_1
-  - brotli-python=1.1.0=py311hb755f60_1
-  - bson=0.5.9=py_0
-  - bzip2=1.0.8=hd590300_5
-  - c-ares=1.27.0=hd590300_0
-  - c-blosc2=2.12.0=hb4ffafa_0
-  - ca-certificates=2024.7.4=hbcca054_0
+  - arrow=1.3.0=pyhd8ed1ab_1
+  - ase=3.23.0=pyhd8ed1ab_0
+  - asttokens=3.0.0=pyhd8ed1ab_1
+  - astunparse=1.6.3=pyhd8ed1ab_2
+  - async-lru=2.0.4=pyhd8ed1ab_1
+  - attr=2.5.1=h166bdaf_1
+  - attrs=24.3.0=pyh71513ae_0
+  - aws-c-auth=0.7.31=h57bd9a3_0
+  - aws-c-cal=0.7.4=hfd43aa1_1
+  - aws-c-common=0.9.28=hb9d3cd8_0
+  - aws-c-compression=0.2.19=h756ea98_1
+  - aws-c-event-stream=0.4.3=h29ce20c_2
+  - aws-c-http=0.8.10=h5e77a74_0
+  - aws-c-io=0.14.18=h2af50b2_12
+  - aws-c-mqtt=0.10.7=h02abb05_0
+  - aws-c-s3=0.6.6=h834ce55_0
+  - aws-c-sdkutils=0.1.19=h756ea98_3
+  - aws-checksums=0.1.20=h756ea98_0
+  - aws-crt-cpp=0.28.3=h3e6eb3e_6
+  - aws-sdk-cpp=1.11.379=h9f1560d_11
+  - azure-core-cpp=1.13.0=h935415a_0
+  - azure-identity-cpp=1.8.0=hd126650_2
+  - azure-storage-blobs-cpp=12.12.0=hd2e3451_0
+  - azure-storage-common-cpp=12.7.0=h10ac4d7_1
+  - azure-storage-files-datalake-cpp=12.11.0=h325d260_1
+  - babel=2.16.0=pyhd8ed1ab_1
+  - backports=1.0=pyhd8ed1ab_5
+  - backports.tarfile=1.2.0=pyhd8ed1ab_1
+  - beautifulsoup4=4.12.3=pyha770c72_1
+  - bleach=6.2.0=pyhd8ed1ab_1
+  - blinker=1.9.0=pyhff2d567_0
+  - blosc=1.21.6=hef167b5_0
+  - boltons=24.0.0=pyhd8ed1ab_1
+  - brotli=1.1.0=hb9d3cd8_2
+  - brotli-bin=1.1.0=hb9d3cd8_2
+  - brotli-python=1.1.0=py311hfdbb021_2
+  - bson=0.5.9=pyhd8ed1ab_1
+  - build=0.10.0=py311h06a4308_0
+  - bzip2=1.0.8=h4bc722e_7
+  - c-ares=1.34.4=hb9d3cd8_0
+  - c-blosc2=2.15.2=h68e2383_0
+  - ca-certificates=2024.12.14=hbcca054_0
   - cached-property=1.5.2=hd8ed1ab_1
   - cached_property=1.5.2=pyha770c72_1
-  - cachetools=5.3.3=pyhd8ed1ab_0
-  - cairo=1.18.0=h3faef2a_0
-  - certifi=2024.7.4=pyhd8ed1ab_0
-  - cffi=1.16.0=py311hb3a22ac_0
-  - chardet=5.2.0=py311h38be061_1
-  - charset-normalizer=3.3.2=pyhd8ed1ab_0
-  - chemspipy=2.0.0=py_0
+  - cachetools=5.5.0=pyhd8ed1ab_1
+  - cairo=1.18.0=hbb29018_2
+  - certifi=2024.12.14=pyhd8ed1ab_0
+  - cffi=1.17.1=py311hf29c0ef_0
+  - chardet=5.2.0=py311h38be061_2
+  - charset-normalizer=3.4.0=pyhd8ed1ab_1
   - cirpy=1.0.2=py_0
-  - click=8.1.7=unix_pyh707e725_0
+  - click=8.1.7=unix_pyh707e725_1
   - click-option-group=0.5.6=pyhd8ed1ab_0
-  - cloudpickle=3.0.0=pyhd8ed1ab_0
-  - cmake=3.28.3=hcfe8598_0
-  - colorama=0.4.6=pyhd8ed1ab_0
-  - comm=0.2.1=pyhd8ed1ab_0
-  - contourpy=1.2.0=py311h9547e67_0
-  - cryptography=42.0.5=py311h63ff55d_0
+  - cloudpickle=3.1.0=pyhd8ed1ab_1
+  - cmarkgfm=2024.11.20=py311h9ecbd09_0
+  - codecov=2.1.13=pyhd8ed1ab_0
+  - colorama=0.4.6=pyhd8ed1ab_1
+  - comm=0.2.2=pyhd8ed1ab_1
+  - contourpy=1.3.1=py311hd18a35c_0
+  - coverage=7.6.9=py311h2dc5d0c_0
+  - cryptography=44.0.0=py311hafd3f86_0
   - cudatoolkit=11.8.0=h4ba93d1_13
-  - cycler=0.12.1=pyhd8ed1ab_0
-  - cytoolz=0.12.3=py311h459d7ec_0
-  - dask-core=2024.2.1=pyhd8ed1ab_0
-  - dask-jobqueue=0.8.5=pyhd8ed1ab_0
-  - debugpy=1.8.1=py311hb755f60_0
-  - decorator=5.1.1=pyhd8ed1ab_0
+  - cycler=0.12.1=pyhd8ed1ab_1
+  - cytoolz=1.0.1=py311h9ecbd09_0
+  - dask-core=2024.12.1=pyhd8ed1ab_0
+  - dask-jobqueue=0.9.0=pyhd8ed1ab_0
+  - dbus=1.13.6=h5008d03_3
+  - debugpy=1.8.11=py311hfdbb021_0
+  - decorator=5.1.1=pyhd8ed1ab_1
   - defusedxml=0.7.1=pyhd8ed1ab_0
-  - distributed=2024.2.1=pyhd8ed1ab_0
+  - dgl=2.1.0=py311h1772aec_2
+  - distributed=2024.12.1=pyhd8ed1ab_0
+  - docutils=0.21.2=pyhd8ed1ab_1
+  - double-conversion=3.3.0=h59595ed_0
   - ele=0.2.0=pyhd8ed1ab_0
-  - entrypoints=0.4=pyhd8ed1ab_0
-  - exceptiongroup=1.2.0=pyhd8ed1ab_2
-  - executing=2.0.1=pyhd8ed1ab_0
-  - expat=2.5.0=hcb278e6_1
-  - f90wrap=0.2.13=py311hbc92942_2
-  - fftw=3.3.10=mpi_openmpi_h4a81ba8_8
-  - filelock=3.13.1=pyhd8ed1ab_0
-  - flask=3.0.2=pyhd8ed1ab_0
-  - flatbuffers=23.5.26=h59595ed_1
+  - entrypoints=0.4=pyhd8ed1ab_1
+  - exceptiongroup=1.2.2=pyhd8ed1ab_1
+  - executing=2.1.0=pyhd8ed1ab_1
+  - expat=2.6.4=h5888daf_0
+  - f90wrap=0.2.16=py311hcc61034_1
+  - fftw=3.3.10=mpi_openmpi_h99e62ba_10
+  - filelock=3.16.1=pyhd8ed1ab_1
+  - flask=3.1.0=pyhff2d567_0
+  - flatbuffers=24.3.25=h59595ed_0
   - 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_1
-  - fontconfig=2.14.2=h14ed4e7_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=4.49.0=py311h459d7ec_0
-  - fqdn=1.5.1=pyhd8ed1ab_0
+  - fonttools=4.55.3=py311h2dc5d0c_0
+  - forcefield-utilities=0.3.0=pyhd8ed1ab_0
+  - foyer=1.0.0=pyhd8ed1ab_0
+  - fqdn=1.5.1=pyhd8ed1ab_1
   - freetype=2.12.1=h267a509_2
   - freetype-py=2.3.0=pyhd8ed1ab_0
-  - frozenlist=1.4.1=py311h459d7ec_0
-  - fsspec=2024.2.0=pyhca7485f_0
-  - gast=0.5.4=pyhd8ed1ab_0
-  - gawk=5.3.0=ha916aea_0
-  - gcc_impl_linux-64=11.4.0=h7aa1c59_5
-  - gcc_linux-64=11.4.0=hfd045f2_2
-  - gettext=0.21.1=h27087fc_0
-  - gflags=2.2.2=he1b5a44_1004
-  - gfortran_impl_linux-64=11.4.0=h86428dc_5
-  - gfortran_linux-64=11.4.0=h3047280_2
-  - giflib=5.2.1=h0b41bf4_3
-  - glog=0.6.0=h6f12383_0
-  - gmp=6.3.0=h59595ed_0
-  - gmpy2=2.1.2=py311h6a5fa03_1
-  - google-auth=2.28.1=pyhca7485f_0
-  - google-auth-oauthlib=1.2.0=pyhd8ed1ab_0
-  - google-pasta=0.2.0=pyh8c360ce_0
-  - greenlet=3.0.3=py311hb755f60_0
-  - grpcio=1.59.3=py311ha6695c7_0
+  - fsspec=2024.10.0=pyhd8ed1ab_1
+  - gast=0.6.0=pyhd8ed1ab_0
+  - gawk=5.3.1=hcd3d067_0
+  - gettext=0.22.5=he02047a_3
+  - gettext-tools=0.22.5=he02047a_3
+  - gflags=2.2.2=h5888daf_1005
+  - giflib=5.2.2=hd590300_0
+  - glog=0.7.1=hbabe93e_0
+  - gmp=6.3.0=hac33072_2
+  - gmpy2=2.1.5=py311h0f6cedb_3
+  - gmso=0.12.4=pyhd8ed1ab_1
+  - google-pasta=0.2.0=pyhd8ed1ab_2
+  - graphite2=1.3.13=h59595ed_1003
+  - greenlet=3.1.1=py311hfdbb021_1
+  - grpcio=1.62.2=py311ha6695c7_0
   - gsl=2.7=he838d99_0
-  - gxx_impl_linux-64=11.4.0=h7aa1c59_5
-  - gxx_linux-64=11.4.0=hfc1ae95_2
-  - h11=0.14.0=pyhd8ed1ab_0
-  - h2=4.1.0=pyhd8ed1ab_0
-  - h5py=3.10.0=nompi_py311hebc2b07_101
+  - h11=0.14.0=pyhd8ed1ab_1
+  - h2=4.1.0=pyhd8ed1ab_1
+  - h5py=3.12.1=nompi_py311hb639ac4_103
+  - harfbuzz=9.0.0=hfac3d4d_0
   - hdf4=4.2.15=h2a13503_7
-  - hdf5=1.14.3=mpi_openmpi_h327c9cf_0
-  - hpack=4.0.0=pyh9f0ad1d_0
-  - httpcore=1.0.4=pyhd8ed1ab_0
-  - httpx=0.27.0=pyhd8ed1ab_0
-  - hyperframe=6.0.1=pyhd8ed1ab_0
+  - hdf5=1.14.3=mpi_openmpi_h39ae36c_8
+  - hpack=4.0.0=pyhd8ed1ab_1
+  - httpcore=1.0.7=pyh29332c3_1
+  - httpx=0.28.1=pyhd8ed1ab_0
+  - hyperframe=6.0.1=pyhd8ed1ab_1
   - icu=73.2=h59595ed_0
-  - idna=3.6=pyhd8ed1ab_0
-  - importlib-metadata=7.0.1=pyha770c72_0
-  - importlib_metadata=7.0.1=hd8ed1ab_0
-  - importlib_resources=6.1.2=pyhd8ed1ab_0
-  - iniconfig=2.0.0=pyhd8ed1ab_0
-  - ipykernel=6.29.3=pyhd33586a_0
-  - ipython=8.22.1=pyh707e725_0
-  - ipython_genutils=0.2.0=py_1
+  - idna=3.10=pyhd8ed1ab_1
+  - imagesize=1.4.1=pyhd8ed1ab_0
+  - importlib-metadata=8.5.0=pyha770c72_1
+  - importlib_resources=6.4.5=pyhd8ed1ab_1
+  - iniconfig=2.0.0=pyhd8ed1ab_1
+  - ipykernel=6.29.5=pyh3099207_0
+  - ipython=8.30.0=pyh707e725_0
   - ipywidgets=8.0.4=pyhd8ed1ab_0
-  - isoduration=20.11.0=pyhd8ed1ab_0
-  - itsdangerous=2.1.2=pyhd8ed1ab_0
-  - jedi=0.19.1=pyhd8ed1ab_0
-  - jinja2=3.1.3=pyhd8ed1ab_0
-  - joblib=1.3.2=pyhd8ed1ab_0
-  - json5=0.9.17=pyhd8ed1ab_0
-  - jsonpointer=2.4=py311h38be061_3
-  - jsonschema=4.21.1=pyhd8ed1ab_0
-  - jsonschema-specifications=2023.12.1=pyhd8ed1ab_0
-  - jsonschema-with-format-nongpl=4.21.1=pyhd8ed1ab_0
-  - jupyter=1.0.0=pyhd8ed1ab_10
-  - jupyter-lsp=2.2.3=pyhd8ed1ab_0
-  - jupyter_client=8.6.0=pyhd8ed1ab_0
-  - jupyter_console=6.6.3=pyhd8ed1ab_0
-  - jupyter_core=5.7.1=py311h38be061_0
-  - jupyter_events=0.9.0=pyhd8ed1ab_0
-  - jupyter_server=2.12.5=pyhd8ed1ab_0
-  - jupyter_server_terminals=0.5.2=pyhd8ed1ab_0
-  - jupyterlab=4.1.2=pyhd8ed1ab_0
-  - jupyterlab_pygments=0.3.0=pyhd8ed1ab_1
-  - jupyterlab_server=2.25.3=pyhd8ed1ab_0
-  - jupyterlab_widgets=3.0.10=pyhd8ed1ab_0
-  - keras=2.15.0=pyhd8ed1ab_0
-  - kernel-headers_linux-64=2.6.32=he073ed8_17
+  - isoduration=20.11.0=pyhd8ed1ab_1
+  - itsdangerous=2.2.0=pyhd8ed1ab_1
+  - jaraco.classes=3.4.0=pyhd8ed1ab_2
+  - jaraco.context=6.0.1=pyhd8ed1ab_0
+  - jaraco.functools=4.1.0=pyhd8ed1ab_0
+  - jedi=0.19.2=pyhd8ed1ab_1
+  - jeepney=0.8.0=pyhd8ed1ab_0
+  - jinja2=3.1.4=pyhd8ed1ab_1
+  - joblib=1.4.2=pyhd8ed1ab_1
+  - json5=0.10.0=pyhd8ed1ab_1
+  - jsonpointer=3.0.0=py311h38be061_1
+  - jsonschema=4.23.0=pyhd8ed1ab_1
+  - jsonschema-specifications=2024.10.1=pyhd8ed1ab_1
+  - jsonschema-with-format-nongpl=4.23.0=hd8ed1ab_1
+  - jupyter-lsp=2.2.5=pyhd8ed1ab_1
+  - jupyter_client=8.6.3=pyhd8ed1ab_1
+  - jupyter_core=5.7.2=pyh31011fe_1
+  - jupyter_events=0.11.0=pyhd8ed1ab_0
+  - jupyter_server=2.14.2=pyhd8ed1ab_1
+  - jupyter_server_terminals=0.5.3=pyhd8ed1ab_1
+  - jupyterlab=4.3.4=pyhd8ed1ab_0
+  - jupyterlab_pygments=0.3.0=pyhd8ed1ab_2
+  - jupyterlab_server=2.27.3=pyhd8ed1ab_1
+  - jupyterlab_widgets=3.0.13=pyhd8ed1ab_1
+  - keras=3.7.0=pyh753f3f9_1
+  - kernel-headers_linux-64=3.10.0=he073ed8_18
+  - keyring=25.5.0=pyha804496_1
   - keyutils=1.6.1=h166bdaf_0
-  - kim-api=2.3.0=h097297d_1
-  - kiwisolver=1.4.5=py311h9547e67_1
-  - krb5=1.21.2=h659d440_0
-  - lammps=2023.11.21=cpu_py311_hbb7bd43_mpi_openmpi_4
+  - kim-api=2.2.1=h5c8ed42_0
+  - kiwisolver=1.4.7=py311hd18a35c_0
+  - krb5=1.21.3=h659f571_0
+  - lammps=2024.08.29=cpu_py311_h81f0c5c_mpi_openmpi_0
+  - lark=1.2.2=pyhd8ed1ab_0
   - lcms2=2.16=hb7c19ff_0
-  - ld_impl_linux-64=2.40=h41732ed_0
+  - ld_impl_linux-64=2.43=h712a8e2_2
   - lerc=4.0.0=h27087fc_0
-  - libabseil=20230802.1=cxx17_h59595ed_0
-  - libaec=1.1.2=h59595ed_1
-  - libarrow=15.0.0=h84dd17c_0_cpu
-  - libarrow-acero=15.0.0=h59595ed_0_cpu
-  - libarrow-dataset=15.0.0=h59595ed_0_cpu
-  - libarrow-flight=15.0.0=h120cb0d_0_cpu
-  - libarrow-flight-sql=15.0.0=h61ff412_0_cpu
-  - libarrow-gandiva=15.0.0=hacb8726_0_cpu
-  - libarrow-substrait=15.0.0=h61ff412_0_cpu
-  - libblas=3.9.0=21_linux64_openblas
+  - libabseil=20240116.2=cxx17_he02047a_1
+  - libaec=1.1.3=h59595ed_0
+  - libarrow=17.0.0=h200f1f0_15_cpu
+  - libarrow-acero=17.0.0=h5888daf_15_cpu
+  - libarrow-dataset=17.0.0=h5888daf_15_cpu
+  - libarrow-substrait=17.0.0=hf54134d_15_cpu
+  - libasprintf=0.22.5=he8f35ee_3
+  - libasprintf-devel=0.22.5=he8f35ee_3
+  - libblas=3.9.0=26_linux64_openblas
   - libboost=1.82.0=h6fcfa73_6
   - libboost-python=1.82.0=py311h92ebd52_6
-  - libbrotlicommon=1.1.0=hd590300_1
-  - libbrotlidec=1.1.0=hd590300_1
-  - libbrotlienc=1.1.0=hd590300_1
-  - libcblas=3.9.0=21_linux64_openblas
+  - libbrotlicommon=1.1.0=hb9d3cd8_2
+  - libbrotlidec=1.1.0=hb9d3cd8_2
+  - libbrotlienc=1.1.0=hb9d3cd8_2
+  - libcap=2.71=h39aace5_0
+  - libcblas=3.9.0=26_linux64_openblas
+  - libclang-cpp18.1=18.1.8=default_hf981a13_5
+  - libclang13=19.1.2=default_h9c6a7e4_1
   - libcrc32c=1.1.2=h9c3ff4c_0
-  - libcurl=8.5.0=hca28451_0
-  - libdeflate=1.19=hd590300_0
+  - libcups=2.3.3=h4637d8d_4
+  - libcurl=8.11.1=h332b0f4_0
+  - libdeflate=1.23=h4ddbbb0_0
+  - libdrm=2.4.124=hb9d3cd8_0
   - libedit=3.1.20191231=he28a2e2_2
+  - libegl=1.7.0=ha4b6fd6_2
   - libev=4.33=hd590300_2
   - libevent=2.1.12=hf998b51_1
-  - libexpat=2.5.0=hcb278e6_1
+  - libexpat=2.6.4=h5888daf_0
+  - libfabric=1.22.0=ha770c72_3
+  - libfabric1=1.22.0=ha594dbc_3
   - libffi=3.4.2=h7f98852_5
-  - libgcc-devel_linux-64=11.4.0=h922705a_105
-  - libgcc-ng=13.2.0=h807b86a_5
-  - libgfortran-ng=13.2.0=h69a702a_5
-  - libgfortran5=13.2.0=ha4646dd_5
-  - libglib=2.78.4=h783c2da_0
-  - libgomp=13.2.0=h807b86a_5
-  - libgoogle-cloud=2.12.0=h5206363_4
-  - libgrpc=1.59.3=hd6c4280_0
+  - libflint=3.1.2=h6fb9888_101
+  - libgcc=14.2.0=h77fa898_1
+  - libgcc-ng=14.2.0=h69a702a_1
+  - libgcrypt-lib=1.11.0=hb9d3cd8_2
+  - libgettextpo=0.22.5=he02047a_3
+  - libgettextpo-devel=0.22.5=he02047a_3
+  - libgfortran=14.2.0=h69a702a_1
+  - libgfortran-ng=14.2.0=h69a702a_1
+  - libgfortran5=14.2.0=hd5240d6_1
+  - libgl=1.7.0=ha4b6fd6_2
+  - libglib=2.80.2=hf974151_0
+  - libglvnd=1.7.0=ha4b6fd6_2
+  - libglx=1.7.0=ha4b6fd6_2
+  - libgomp=14.2.0=h77fa898_1
+  - libgoogle-cloud=2.29.0=h435de7b_0
+  - libgoogle-cloud-storage=2.29.0=h0121fbd_0
+  - libgpg-error=1.51=hbd13f7d_1
+  - libgrpc=1.62.2=h15f2491_0
+  - libhwloc=2.11.2=default_he43201b_1000
   - libiconv=1.17=hd590300_2
   - libidn2=2.3.7=hd590300_0
   - libjpeg-turbo=3.0.0=hd590300_1
-  - liblapack=3.9.0=21_linux64_openblas
-  - liblapacke=3.9.0=21_linux64_openblas
-  - libllvm15=15.0.7=hb3ce162_4
-  - libnetcdf=4.9.2=mpi_openmpi_h958ee74_13
-  - libnghttp2=1.58.0=h47da74e_1
-  - libnl=3.9.0=hd590300_0
+  - liblapack=3.9.0=26_linux64_openblas
+  - liblapacke=3.9.0=26_linux64_openblas
+  - libllvm18=18.1.8=h8b73ec9_2
+  - libllvm19=19.1.2=ha7bfdaf_0
+  - liblzma=5.6.3=hb9d3cd8_1
+  - liblzma-devel=5.6.3=hb9d3cd8_1
+  - libnetcdf=4.9.2=mpi_openmpi_ha1e512f_14
+  - libnghttp2=1.64.0=h161d5f1_0
+  - libnl=3.11.0=hb9d3cd8_0
   - libnsl=2.0.1=hd590300_0
-  - libnuma=2.0.16=h0b41bf4_1
-  - libopenblas=0.3.26=pthreads_h413a1c8_0
-  - libparquet=15.0.0=h352af49_0_cpu
-  - libpnetcdf=1.12.3=mpi_openmpi_hbcf1124_1
-  - libpng=1.6.43=h2797004_0
-  - libprotobuf=4.24.4=hf27288f_0
-  - libre2-11=2023.09.01=h7a70373_1
-  - libsanitizer=11.4.0=h4dcbe23_5
-  - libsodium=1.0.18=h36c2ea0_1
-  - libsqlite=3.45.1=h2797004_0
-  - libssh2=1.11.0=h0841786_0
-  - libstdcxx-devel_linux-64=11.4.0=h922705a_105
-  - libstdcxx-ng=13.2.0=h7e041cc_5
-  - libthrift=0.19.0=hb90f79a_1
-  - libtiff=4.6.0=ha9c0a0a_2
-  - libtorch=2.1.2=cpu_generic_h7795521_0
+  - libopenblas=0.3.28=pthreads_h94d23a6_1
+  - libopengl=1.7.0=ha4b6fd6_2
+  - libparquet=17.0.0=h39682fd_15_cpu
+  - libpciaccess=0.18=hd590300_0
+  - libpnetcdf=1.13.0=mpi_openmpi_h521bef2_1
+  - libpng=1.6.44=hadc24fc_0
+  - libpq=16.6=h035377e_1
+  - libprotobuf=4.25.3=hd5b35b9_1
+  - libre2-11=2023.09.01=h5a48ba9_2
+  - libsodium=1.0.20=h4ab18f5_0
+  - libsqlite=3.47.2=hee588c1_0
+  - libssh2=1.11.1=hf672d98_0
+  - libstdcxx=14.2.0=hc0a3c3a_1
+  - libstdcxx-ng=14.2.0=h4852527_1
+  - libsystemd0=256.9=h2774228_0
+  - libthrift=0.20.0=h0e7cc3e_1
+  - libtiff=4.7.0=hd9ff511_3
+  - libtorch=2.3.1=cpu_generic_h970db74_0
+  - libudev1=256.9=h9a4d06a_2
   - libunistring=0.9.10=h7f98852_0
-  - libutf8proc=2.8.0=h166bdaf_0
+  - liburing=2.6=h297d8ca_0
+  - libutf8proc=2.8.0=hf23e847_1
   - libuuid=2.38.1=h0b41bf4_0
-  - libuv=1.47.0=hd590300_0
-  - libwebp-base=1.3.2=hd590300_0
-  - libxcb=1.15=h0b41bf4_0
+  - libuv=1.49.2=hb9d3cd8_0
+  - libwebp-base=1.4.0=hd590300_0
+  - libxcb=1.17.0=h8a09558_0
   - libxcrypt=4.4.36=hd590300_1
-  - libxml2=2.12.5=h232c23b_0
+  - libxkbcommon=1.7.0=h2c5496b_1
+  - libxml2=2.12.7=h4c95cb1_3
   - libxslt=1.1.39=h76b75d6_0
-  - libzip=1.10.1=h2629f0a_3
-  - libzlib=1.2.13=hd590300_5
-  - lightning-utilities=0.10.1=pyhd8ed1ab_0
+  - libzip=1.11.2=h6991a6a_0
+  - libzlib=1.3.1=hb9d3cd8_2
+  - lightning-utilities=0.11.9=pyhd8ed1ab_1
   - locket=1.0.0=pyhd8ed1ab_0
-  - lxml=5.1.0=py311h9691dec_0
+  - lxml=5.3.0=py311hcfaa980_2
   - lz4-c=1.9.4=hcb278e6_0
-  - lzo=2.10=h516909a_1000
-  - make=4.3=hd18ef5c_1
-  - markdown=3.5.2=pyhd8ed1ab_0
-  - markdown-it-py=3.0.0=pyhd8ed1ab_0
-  - markupsafe=2.1.5=py311h459d7ec_0
-  - matplotlib-base=3.8.3=py311h54ef318_0
-  - matplotlib-inline=0.1.6=pyhd8ed1ab_0
-  - mbuild=0.17.1=pyhd8ed1ab_1
-  - mda-xdrlib=0.2.0=pyhd8ed1ab_0
-  - mdtraj=1.9.9=py311h90fe790_1
-  - mdurl=0.1.2=pyhd8ed1ab_0
+  - markdown=3.6=pyhd8ed1ab_0
+  - markdown-it-py=3.0.0=pyhd8ed1ab_1
+  - markupsafe=3.0.2=py311h2dc5d0c_1
+  - matplotlib=3.10.0=py311h38be061_0
+  - matplotlib-base=3.10.0=py311h2b939e6_0
+  - matplotlib-inline=0.1.7=pyhd8ed1ab_1
+  - mbuild=1.1.0=pyhd8ed1ab_0
+  - mda-xdrlib=0.2.0=pyhd8ed1ab_1
+  - mdtraj=1.10.2=py311h2ed89a0_0
+  - mdurl=0.1.2=pyhd8ed1ab_1
   - metis=5.1.1=h59595ed_2
-  - mistune=3.0.2=pyhd8ed1ab_0
-  - ml_dtypes=0.2.0=py311h320fe9a_2
-  - mlip=3.0=mpi_openmpi_h7b20f27_1
-  - mpc=1.3.1=hfe3b2da_0
-  - mpfr=4.2.1=h9458935_0
+  - mistune=3.0.2=pyhd8ed1ab_1
+  - ml_dtypes=0.3.2=py311h320fe9a_0
+  - mlip=3.0=mpi_openmpi_h312e9eb_2
+  - more-itertools=10.5.0=pyhd8ed1ab_1
+  - mpc=1.3.1=h24ddda3_1
+  - mpfr=4.2.1=h90cbb55_3
   - mpi=1.0=openmpi
-  - mpmath=1.3.0=pyhd8ed1ab_0
-  - msgpack-python=1.0.7=py311h9547e67_0
-  - multidict=6.0.5=py311h459d7ec_0
+  - mpi4py=4.0.1=py311ha982e2a_0
+  - mpmath=1.3.0=pyhd8ed1ab_1
+  - msgpack-python=1.1.0=py311hd18a35c_0
   - munkres=1.1.4=pyh9f0ad1d_0
-  - n2p2=2.2.0=mpi_openmpi_py311_h84d189c_105
-  - nbclient=0.8.0=pyhd8ed1ab_0
-  - nbconvert=7.16.1=pyhd8ed1ab_0
-  - nbconvert-core=7.16.1=pyhd8ed1ab_0
-  - nbconvert-pandoc=7.16.1=pyhd8ed1ab_0
-  - nbformat=5.9.2=pyhd8ed1ab_0
-  - ncurses=6.4=h59595ed_2
-  - nest-asyncio=1.6.0=pyhd8ed1ab_0
-  - netcdf-fortran=4.6.1=mpi_openmpi_hc1a8302_3
-  - networkx=3.2.1=pyhd8ed1ab_0
+  - mysql-common=8.3.0=h70512c7_5
+  - mysql-libs=8.3.0=ha479ceb_5
+  - n2p2=2.2.0=mpi_openmpi_py311_h819e8d0_106
+  - namex=0.0.8=pyhd8ed1ab_1
+  - nbclient=0.10.1=pyhd8ed1ab_0
+  - nbconvert-core=7.16.4=pyhff2d567_2
+  - nbformat=5.10.4=pyhd8ed1ab_1
+  - ncurses=6.5=he02047a_1
+  - nest-asyncio=1.6.0=pyhd8ed1ab_1
+  - netcdf-fortran=4.6.1=mpi_openmpi_h2e02aee_8
+  - networkx=3.4.2=pyh267e887_2
   - nglview=3.0.6=pyhba93850_0
+  - nh3=0.2.20=py311h9e33e62_0
   - nomkl=1.0=h5ca1d4c_0
-  - notebook=7.1.1=pyhd8ed1ab_0
-  - notebook-shim=0.2.4=pyhd8ed1ab_0
-  - numexpr=2.9.0=py311h039bad6_100
+  - notebook=7.3.1=pyhd8ed1ab_0
+  - notebook-shim=0.2.4=pyhd8ed1ab_1
+  - numexpr=2.10.2=py311h38b10cd_100
   - numpy=1.26.4=py311h64a7726_0
-  - oauthlib=3.2.2=pyhd8ed1ab_0
-  - ocl-icd=2.3.2=hd590300_0
+  - ocl-icd=2.3.2=hb9d3cd8_2
   - ocl-icd-system=1.0.0=1
   - openbabel=3.1.1=py311h8b422cb_9
-  - openeye-toolkits=2023.2.3=py311_0
+  - opencl-headers=2024.10.24=h5888daf_0
+  - openeye-toolkits=2024.2.0=py311_0
   - openff-amber-ff-ports=0.0.4=pyhca7485f_0
-  - openff-forcefields=2024.01.0=pyhca7485f_0
-  - openff-interchange=0.3.28=pyhd8ed1ab_0
-  - openff-interchange-base=0.3.28=pyhd8ed1ab_0
-  - openff-models=0.1.2=pyhca7485f_0
-  - openff-nagl=0.3.4=pyhd8ed1ab_0
-  - openff-nagl-base=0.3.4=pyhd8ed1ab_0
-  - openff-nagl-models=0.1.2=pyhd8ed1ab_0
-  - openff-recharge=0.5.1=pyhd8ed1ab_0
-  - openff-toolkit=0.16.1=pyhd8ed1ab_1
-  - openff-toolkit-base=0.16.1=pyhd8ed1ab_1
-  - openff-units=0.2.1=pyh1a96a4e_0
-  - openff-utilities=0.1.12=pyhd8ed1ab_0
-  - openjpeg=2.5.2=h488ebb8_0
-  - openmm=8.1.1=py311h6d2dbb8_1
-  - openmpi=4.1.6=hc5af2df_101
-  - openssl=3.3.1=h4bc722e_2
-  - opt_einsum=3.3.0=pyhc1e730c_2
-  - orc=1.9.2=h4b38347_0
+  - openff-forcefields=2024.09.0=pyhff2d567_0
+  - openff-interchange=0.4.0=pyhd8ed1ab_0
+  - openff-interchange-base=0.4.0=pyhd8ed1ab_0
+  - openff-nagl=0.5.0=pyhd8ed1ab_0
+  - openff-nagl-base=0.5.0=pyhd8ed1ab_0
+  - openff-nagl-models=0.3.0=pyhd8ed1ab_1
+  - openff-recharge=0.5.2=pyhd8ed1ab_0
+  - openff-toolkit=0.16.7=pyhd8ed1ab_0
+  - openff-toolkit-base=0.16.7=pyhd8ed1ab_0
+  - openff-units=0.2.2=pyhd8ed1ab_1
+  - openff-utilities=0.1.13=pyhd8ed1ab_0
+  - openjpeg=2.5.3=h5fbd93e_0
+  - openmm=8.2.0=py311he040c58_0
+  - openmpi=5.0.6=hd45feaf_100
+  - openssl=3.4.0=hb9d3cd8_0
+  - opt_einsum=3.4.0=pyhd8ed1ab_1
+  - optree=0.13.1=py311hd18a35c_1
+  - orc=2.0.2=h669347b_0
   - overrides=7.7.0=pyhd8ed1ab_0
-  - packaging=23.2=pyhd8ed1ab_0
-  - packmol=20.010=h86c2bf4_0
-  - pandas=2.2.1=py311h320fe9a_0
-  - pandoc=3.1.12.2=ha770c72_0
+  - packaging=24.2=pyhd8ed1ab_2
+  - packmol=20.15.1=hc8b2c43_1
+  - pandas=2.2.3=py311h7db5c69_1
   - pandocfilters=1.5.0=pyhd8ed1ab_0
-  - panedr=0.8.0=pyhd8ed1ab_0
-  - parmed=4.2.2=py311hb755f60_1
-  - parso=0.8.3=pyhd8ed1ab_0
-  - partd=1.4.1=pyhd8ed1ab_0
-  - pcre2=10.42=hcad00b1_0
+  - panedr=0.8.0=pyhd8ed1ab_1
+  - parmed=4.3.0=py311h8cc7b42_0
+  - parso=0.8.4=pyhd8ed1ab_1
+  - partd=1.4.2=pyhd8ed1ab_0
+  - pcre2=10.43=hcad00b1_0
   - perl=5.32.1=7_hd590300_perl5
-  - pexpect=4.9.0=pyhd8ed1ab_0
-  - pickleshare=0.7.5=py_1003
-  - pillow=10.2.0=py311ha6c5da5_0
-  - pint=0.21=pyhd8ed1ab_0
-  - pip=24.0=pyhd8ed1ab_0
-  - pixman=0.43.2=h59595ed_0
-  - pkg-config=0.29.2=h36c2ea0_1008
-  - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
-  - platformdirs=4.2.0=pyhd8ed1ab_0
-  - pluggy=1.4.0=pyhd8ed1ab_0
-  - plumed=2.8.2=mpi_openmpi_hb0545ae_0
-  - prometheus_client=0.20.0=pyhd8ed1ab_0
-  - prompt-toolkit=3.0.42=pyha770c72_0
-  - prompt_toolkit=3.0.42=hd8ed1ab_0
-  - protobuf=4.24.4=py311h46cbc50_0
-  - psutil=5.9.8=py311h459d7ec_0
-  - pthread-stubs=0.4=h36c2ea0_1001
-  - ptyprocess=0.7.0=pyhd3deb0d_0
+  - pexpect=4.9.0=pyhd8ed1ab_1
+  - pickleshare=0.7.5=pyhd8ed1ab_1004
+  - pillow=11.0.0=py311h49e9ac3_0
+  - pint=0.23=pyhd8ed1ab_1
+  - pip=24.3.1=pyh8b19718_2
+  - pixman=0.44.2=h29eaf8c_0
+  - pkg-config=0.29.2=h4bc722e_1009
+  - pkginfo=1.12.0=pyhd8ed1ab_1
+  - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_2
+  - platformdirs=4.3.6=pyhd8ed1ab_1
+  - pluggy=1.5.0=pyhd8ed1ab_1
+  - plumed=2.9.2=mpi_openmpi_h02da92d_0
+  - prometheus_client=0.21.1=pyhd8ed1ab_0
+  - prompt-toolkit=3.0.48=pyha770c72_1
+  - protobuf=4.25.3=py311hbffca5d_1
+  - psutil=6.1.0=py311h9ecbd09_0
+  - pthread-stubs=0.4=hb9d3cd8_1002
+  - ptyprocess=0.7.0=pyhd8ed1ab_1
   - pubchempy=1.0.4=py_0
-  - pure_eval=0.2.2=pyhd8ed1ab_0
-  - py-cpuinfo=9.0.0=pyhd8ed1ab_0
-  - py3dmol=2.0.4=pyhd8ed1ab_0
-  - pyarrow=15.0.0=py311h39c9aba_0_cpu
-  - pyasn1=0.5.1=pyhd8ed1ab_0
-  - pyasn1-modules=0.3.0=pyhd8ed1ab_0
-  - pycairo=1.26.0=py311h8feb60e_0
-  - pycparser=2.21=pyhd8ed1ab_0
-  - pydantic=2.6.3=pyhd8ed1ab_0
-  - pydantic-core=2.16.3=py311h46250e7_0
-  - pyedr=0.8.0=pyhd8ed1ab_0
-  - pygments=2.17.2=pyhd8ed1ab_0
-  - pyjwt=2.8.0=pyhd8ed1ab_1
-  - pyopenssl=24.0.0=pyhd8ed1ab_0
-  - pyparsing=3.1.1=pyhd8ed1ab_0
-  - pysocks=1.7.1=pyha2e5f31_6
-  - pytables=3.9.2=py311h10c7f7f_1
-  - pytest=8.0.2=pyhd8ed1ab_0
+  - pure_eval=0.2.3=pyhd8ed1ab_1
+  - py-cpuinfo=9.0.0=pyhd8ed1ab_1
+  - py3dmol=2.4.2=pyhd8ed1ab_0
+  - pyarrow=17.0.0=py311hbd00459_2
+  - pyarrow-core=17.0.0=py311h4854187_2_cpu
+  - pycairo=1.27.0=py311h124c5f0_0
+  - pycparser=2.22=pyh29332c3_1
+  - pydantic=2.10.3=pyh3cfb1c2_0
+  - pydantic-core=2.27.1=py311h9e33e62_0
+  - pyedr=0.8.0=pyhd8ed1ab_1
+  - pygments=2.18.0=pyhd8ed1ab_1
+  - pyparsing=3.2.0=pyhd8ed1ab_2
+  - pyproject_hooks=1.2.0=pyhd8ed1ab_1
+  - pyside6=6.7.2=py311h9053184_4
+  - pysocks=1.7.1=pyha55dd90_7
+  - pytables=3.10.1=py311h6d53d72_4
+  - pytest=8.3.4=pyhd8ed1ab_1
+  - pytest-cov=6.0.0=pyhd8ed1ab_1
   - python=3.11.0=he550d4f_1_cpython
-  - python-constraint=1.4.0=py_0
-  - python-dateutil=2.9.0=pyhd8ed1ab_0
-  - python-fastjsonschema=2.19.1=pyhd8ed1ab_0
-  - python-flatbuffers=23.5.26=pyhd8ed1ab_0
+  - python-constraint=1.4.0=pyhff2d567_1
+  - python-dateutil=2.9.0.post0=pyhff2d567_1
+  - python-fastjsonschema=2.21.1=pyhd8ed1ab_0
+  - python-flatbuffers=24.3.25=pyhe33e51e_1
   - python-json-logger=2.0.7=pyhd8ed1ab_0
-  - python-tzdata=2024.1=pyhd8ed1ab_0
-  - python_abi=3.11=4_cp311
-  - pytorch-lightning=2.1.3=pyhd8ed1ab_0
+  - python-symengine=0.13.0=py311hb815d42_2
+  - python-tzdata=2024.2=pyhd8ed1ab_1
+  - python_abi=3.11=5_cp311
+  - pytorch=2.3.1=cpu_generic_py311h8ca351a_0
+  - pytorch-lightning=2.4.0=pyh101cb37_1
   - pytz=2024.1=pyhd8ed1ab_0
-  - pyu2f=0.1.5=pyhd8ed1ab_0
-  - pyyaml=6.0.1=py311h459d7ec_1
-  - pyzmq=25.1.2=py311h34ded2d_0
-  - qtconsole-base=5.5.1=pyha770c72_0
-  - qtpy=2.4.1=pyhd8ed1ab_0
+  - pyyaml=6.0.2=py311h9ecbd09_1
+  - pyzmq=26.2.0=py311h7deb3e3_3
+  - qhull=2020.2=h434a139_5
+  - qt6-main=6.7.2=h7d13b96_3
   - quippy=0.9.14=py311h4189ce2_0
-  - rdkit=2023.09.5=py311h4c2f14b_0
-  - rdma-core=50.0=hd3aeb46_1
-  - re2=2023.09.01=h7f4b329_1
+  - rdkit=2023.09.6=py311h4c2f14b_0
+  - rdma-core=55.0=h5888daf_0
+  - re2=2023.09.01=h7f4b329_2
   - readline=8.2=h8228510_1
-  - referencing=0.33.0=pyhd8ed1ab_0
-  - reportlab=4.1.0=py311h459d7ec_0
-  - requests=2.31.0=pyhd8ed1ab_0
-  - requests-oauthlib=1.3.1=pyhd8ed1ab_0
-  - rfc3339-validator=0.1.4=pyhd8ed1ab_0
+  - readme_renderer=44.0=pyhd8ed1ab_1
+  - referencing=0.35.1=pyhd8ed1ab_1
+  - reportlab=4.2.5=py311h9ecbd09_0
+  - requests=2.32.3=pyhd8ed1ab_1
+  - requests-toolbelt=1.0.0=pyhd8ed1ab_1
+  - rfc3339-validator=0.1.4=pyhd8ed1ab_1
+  - rfc3986=2.0.0=pyhd8ed1ab_1
   - rfc3986-validator=0.1.1=pyh9f0ad1d_0
-  - rhash=1.4.4=hd590300_0
-  - rich=13.7.1=pyhd8ed1ab_0
+  - rich=13.9.4=pyhd8ed1ab_1
   - rlpycairo=0.2.0=pyhd8ed1ab_0
-  - rpds-py=0.18.0=py311h46250e7_0
-  - rsa=4.9=pyhd8ed1ab_0
-  - s2n=1.4.1=h06160fa_0
-  - scipy=1.12.0=py311h64a7726_2
-  - send2trash=1.8.2=pyh41d4057_0
-  - setuptools=69.1.1=pyhd8ed1ab_0
-  - six=1.16.0=pyh6c4a22f_0
-  - sleef=3.5.1=h9b69904_2
+  - rpds-py=0.22.3=py311h9e33e62_0
+  - s2n=1.5.5=h3931f03_0
+  - scipy=1.13.1=py311h517d4fd_0
+  - secretstorage=3.3.3=py311h38be061_3
+  - send2trash=1.8.3=pyh0d859eb_1
+  - setuptools=75.6.0=pyhff2d567_1
+  - six=1.17.0=pyhd8ed1ab_0
+  - sleef=3.7=h1b44611_2
   - smirnoff99frosst=1.1.0=pyh44b312d_0
-  - snappy=1.1.10=h9fff704_0
-  - sniffio=1.3.1=pyhd8ed1ab_0
+  - snappy=1.2.1=h8bd8927_1
+  - sniffio=1.3.1=pyhd8ed1ab_1
+  - snowballstemmer=2.2.0=pyhd8ed1ab_0
   - sortedcontainers=2.4.0=pyhd8ed1ab_0
   - soupsieve=2.5=pyhd8ed1ab_1
-  - sqlalchemy=2.0.27=py311h459d7ec_0
-  - sqlite=3.45.1=h2c6b66d_0
-  - stack_data=0.6.2=pyhd8ed1ab_0
-  - sympy=1.12=pypyh9d50eac_103
-  - sysroot_linux-64=2.12=he073ed8_17
-  - tblib=3.0.0=pyhd8ed1ab_0
-  - tensorboard=2.15.2=pyhd8ed1ab_0
-  - tensorboard-data-server=0.7.0=py311h63ff55d_1
-  - tensorflow=2.15.0=cpu_py311hd3d7757_2
-  - tensorflow-base=2.15.0=cpu_py311h6aa969b_2
-  - tensorflow-estimator=2.15.0=cpu_py311ha26c8b9_2
-  - termcolor=2.4.0=pyhd8ed1ab_0
-  - terminado=0.18.0=pyh0d859eb_0
-  - tinycss2=1.2.1=pyhd8ed1ab_0
+  - sphinx=8.1.3=pyhd8ed1ab_1
+  - sphinx_rtd_theme=3.0.1=pyha770c72_0
+  - sphinxcontrib-applehelp=2.0.0=pyhd8ed1ab_1
+  - sphinxcontrib-devhelp=2.0.0=pyhd8ed1ab_1
+  - sphinxcontrib-htmlhelp=2.1.0=pyhd8ed1ab_1
+  - sphinxcontrib-jquery=4.1=pyhd8ed1ab_1
+  - sphinxcontrib-jsmath=1.0.1=pyhd8ed1ab_1
+  - sphinxcontrib-qthelp=2.0.0=pyhd8ed1ab_1
+  - sphinxcontrib-serializinghtml=1.1.10=pyhd8ed1ab_1
+  - sqlalchemy=2.0.36=py311h9ecbd09_0
+  - sqlite=3.47.2=h9eae976_0
+  - stack_data=0.6.3=pyhd8ed1ab_1
+  - symengine=0.13.0=h95c1f20_3
+  - sympy=1.13.3=pypyh2585a3b_103
+  - sysroot_linux-64=2.17=h4a8ded7_18
+  - tblib=3.0.0=pyhd8ed1ab_1
+  - tensorboard=2.16.2=pyhd8ed1ab_0
+  - tensorboard-data-server=0.7.0=py311hafd3f86_2
+  - tensorflow=2.16.2=cpu_py311h6ac8430_0
+  - tensorflow-base=2.16.2=cpu_py311h7888847_0
+  - tensorflow-estimator=2.16.2=cpu_py311hbc9741f_0
+  - termcolor=2.5.0=pyhd8ed1ab_1
+  - terminado=0.18.1=pyh0d859eb_0
+  - tinycss2=1.4.0=pyhd8ed1ab_0
   - tk=8.6.13=noxft_h4845f30_101
-  - tomli=2.0.1=pyhd8ed1ab_0
-  - toolz=0.12.1=pyhd8ed1ab_0
-  - torchdata=0.7.1=py311h85129bf_1
-  - torchmetrics=1.2.1=pyhd8ed1ab_0
-  - tornado=6.4=py311h459d7ec_0
-  - tqdm=4.66.2=pyhd8ed1ab_0
-  - traitlets=5.14.1=pyhd8ed1ab_0
+  - toml=0.10.2=pyhd8ed1ab_1
+  - tomli=2.2.1=pyhd8ed1ab_1
+  - toolz=1.0.0=pyhd8ed1ab_1
+  - torchdata=0.7.1=py311h34085b1_7
+  - torchmetrics=1.5.2=pyhd8ed1ab_1
+  - tornado=6.4.2=py311h9ecbd09_0
+  - tqdm=4.67.1=pyhd8ed1ab_0
+  - traitlets=5.14.3=pyhd8ed1ab_1
   - treelib=1.7.0=pyhd8ed1ab_0
-  - types-python-dateutil=2.8.19.20240106=pyhd8ed1ab_0
-  - typing-extensions=4.10.0=hd8ed1ab_0
-  - typing_extensions=4.10.0=pyha770c72_0
-  - typing_utils=0.1.0=pyhd8ed1ab_0
-  - tzdata=2024a=h0c530f3_0
-  - ucx=1.15.0=h75e419f_3
-  - uri-template=1.3.0=pyhd8ed1ab_0
-  - urllib3=2.2.1=pyhd8ed1ab_0
+  - twine=6.0.1=pyhd8ed1ab_1
+  - types-python-dateutil=2.9.0.20241206=pyhd8ed1ab_0
+  - typing-extensions=4.12.2=hd8ed1ab_1
+  - typing_extensions=4.12.2=pyha770c72_1
+  - typing_utils=0.1.0=pyhd8ed1ab_1
+  - tzdata=2024b=hc8b5060_0
+  - ucc=1.3.0=h0f835a6_3
+  - ucx=1.17.0=h53fb5aa_4
+  - unicodedata2=15.1.0=py311h9ecbd09_1
+  - unyt=3.0.3=pyhd8ed1ab_2
+  - uri-template=1.3.0=pyhd8ed1ab_1
+  - urllib3=2.2.3=pyhd8ed1ab_1
   - voro=0.4.6=h00ab1b0_0
-  - wcwidth=0.2.13=pyhd8ed1ab_0
-  - webcolors=1.13=pyhd8ed1ab_0
-  - webencodings=0.5.1=pyhd8ed1ab_2
-  - websocket-client=1.7.0=pyhd8ed1ab_0
-  - werkzeug=3.0.1=pyhd8ed1ab_0
-  - wget=1.20.3=ha35d2d1_1
-  - wheel=0.42.0=pyhd8ed1ab_0
-  - widgetsnbextension=4.0.10=pyhd8ed1ab_0
-  - wrapt=1.14.1=py311hd4cff14_1
-  - xmltodict=0.13.0=pyhd8ed1ab_0
-  - xorg-kbproto=1.0.7=h7f98852_1002
-  - xorg-libice=1.1.1=hd590300_0
-  - xorg-libsm=1.2.4=h7391055_0
-  - xorg-libx11=1.8.7=h8ee46fc_0
-  - xorg-libxau=1.0.11=hd590300_0
-  - xorg-libxdmcp=1.1.3=h7f98852_0
-  - xorg-libxext=1.3.4=h0b41bf4_2
-  - xorg-libxrender=0.9.11=hd590300_0
-  - xorg-libxt=1.3.0=hd590300_1
-  - xorg-renderproto=0.11.1=h7f98852_1002
-  - xorg-xextproto=7.3.0=h0b41bf4_1003
-  - xorg-xproto=7.0.31=h7f98852_1007
-  - xz=5.2.6=h166bdaf_0
+  - wayland=1.23.1=h3e06ad9_0
+  - wcwidth=0.2.13=pyhd8ed1ab_1
+  - webcolors=24.11.1=pyhd8ed1ab_0
+  - webencodings=0.5.1=pyhd8ed1ab_3
+  - websocket-client=1.8.0=pyhd8ed1ab_1
+  - werkzeug=3.1.3=pyhd8ed1ab_1
+  - wget=1.21.4=hda4d442_0
+  - wheel=0.45.1=pyhd8ed1ab_1
+  - widgetsnbextension=4.0.13=pyhd8ed1ab_1
+  - wrapt=1.17.0=py311h9ecbd09_0
+  - xcb-util=0.4.1=hb711507_2
+  - xcb-util-cursor=0.1.5=hb9d3cd8_0
+  - xcb-util-image=0.4.0=hb711507_2
+  - xcb-util-keysyms=0.4.1=hb711507_0
+  - xcb-util-renderutil=0.3.10=hb711507_0
+  - xcb-util-wm=0.4.2=hb711507_0
+  - xkeyboard-config=2.43=hb9d3cd8_0
+  - xmltodict=0.14.2=pyhd8ed1ab_1
+  - xorg-libice=1.1.2=hb9d3cd8_0
+  - xorg-libsm=1.2.5=he73a12e_0
+  - xorg-libx11=1.8.10=h4f16b4b_1
+  - xorg-libxau=1.0.12=hb9d3cd8_0
+  - xorg-libxdmcp=1.1.5=hb9d3cd8_0
+  - xorg-libxext=1.3.6=hb9d3cd8_0
+  - xorg-libxrender=0.9.12=hb9d3cd8_0
+  - xorg-libxt=1.3.1=hb9d3cd8_0
+  - xz=5.6.3=hbcc6ac9_1
+  - xz-gpl-tools=5.6.3=hbcc6ac9_1
+  - xz-tools=5.6.3=hb9d3cd8_1
   - yaml=0.2.5=h7f98852_2
-  - yarl=1.9.4=py311h459d7ec_0
-  - zeromq=4.3.5=h59595ed_1
-  - zict=3.0.0=pyhd8ed1ab_0
-  - zipp=3.17.0=pyhd8ed1ab_0
-  - zlib=1.2.13=hd590300_5
-  - zlib-ng=2.0.7=h0b41bf4_0
-  - zstd=1.5.5=hfc55251_0
+  - zeromq=4.3.5=h3b0a872_7
+  - zict=3.0.0=pyhd8ed1ab_1
+  - zipp=3.21.0=pyhd8ed1ab_1
+  - 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
-      - dgl==1.1.3
+      - cftime==1.6.4.post1
       - edgembar==0.2
       - espaloma-charge==0.0.8
       - mmpbsa-py==16.0
-      - nvidia-cublas-cu12==12.1.3.1
-      - nvidia-cuda-cupti-cu12==12.1.105
-      - nvidia-cuda-nvrtc-cu12==12.1.105
-      - nvidia-cuda-runtime-cu12==12.1.105
-      - nvidia-cudnn-cu12==8.9.2.26
-      - nvidia-cufft-cu12==11.0.2.54
-      - nvidia-curand-cu12==10.3.2.106
-      - nvidia-cusolver-cu12==11.4.5.107
-      - nvidia-cusparse-cu12==12.1.0.106
-      - nvidia-nccl-cu12==2.19.3
-      - nvidia-nvjitlink-cu12==12.3.101
-      - nvidia-nvtx-cu12==12.1.105
+      - netcdf4==1.7.2
       - packmol-memgen==2023.2.24
       - pdb4amber==22.0
       - pymsmt==22.0
       - pytraj==2.0.6
-      - sander==22.0
-      - torch==2.2.1
-      - triton==2.2.0
\ No newline at end of file
+      - sander==22.0
\ No newline at end of file