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RESP.yml
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name: RESP
channels:
- anaconda
- psi4
- conda-forge
- http://conda.anaconda.org/psi4
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- ambit=0.3=h137fa24_1
- atomicwrites=1.4.1=pyhd8ed1ab_0
- attrs=23.1.0=pyh71513ae_1
- blas=1.0=mkl
- bottleneck=1.3.4=py37hda87dfa_1
- ca-certificates=2023.7.22=hbcca054_0
- cairo=1.16.0=hb05425b_5
- cffi=1.15.1=py37h43b0acd_1
- chemps2=1.8.9=h8c3debe_0
- decorator=5.1.1=pyhd8ed1ab_0
- deepdiff=5.8.1=pyhd8ed1ab_0
- dftd3-python=0.5.0=py37hb1ffa43_1
- dkh=1.2=h173d85e_2
- fontconfig=2.14.1=hef1e5e3_0
- freetype=2.10.4=h0708190_1
- gau2grid=1.3.1=h035aef0_0
- gdma=2.2.6=h0e1e685_6
- glib=2.69.1=he621ea3_2
- hdf5=1.10.2=hc401514_3
- icu=58.2=hf484d3e_1000
- importlib_metadata=1.5.0=py37_0
- intel-openmp=2022.1.0=h9e868ea_3769
- ld_impl_linux-64=2.40=h41732ed_0
- libblas=3.9.0=1_h86c2bf4_netlib
- libcblas=3.9.0=5_h92ddd45_netlib
- libffi=3.4.2=h7f98852_5
- libgcc-ng=13.1.0=he5830b7_0
- libgfortran=3.0.0=1
- libgfortran-ng=13.1.0=h69a702a_0
- libgfortran5=13.1.0=h15d22d2_0
- libint=1.2.1=hb4a4fd4_6
- liblapack=3.9.0=5_h92ddd45_netlib
- libpng=1.6.39=h5eee18b_0
- libstdcxx-ng=11.2.0=h1234567_1
- libxc=4.3.4=h86c2bf4_2
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.14=h74e7548_0
- llvm-openmp=14.0.6=h9e868ea_0
- mctc-lib=0.3.1=h74f4db8_0
- mkl=2020.2=256
- more-itertools=10.0.0=pyhd8ed1ab_0
- ncurses=6.4=h6a678d5_0
- networkx=2.5=py_0
- numexpr=2.7.3=py37he8f5f7f_1
- numpy=1.21.6=py37h976b520_0
- openbabel=3.1.1=py37h6aa62a1_2
- openssl=1.1.1v=hd590300_0
- ordered-set=4.1.0=pyhd8ed1ab_0
- packaging=23.1=pyhd8ed1ab_0
- pandas=1.3.5=py37h8c16a72_0
- parmed=3.4.3=py37hd23a5d3_2
- pcmsolver=1.2.1.1=py37h6d17ec8_2
- pcre=8.45=h9c3ff4c_0
- pint=0.18=pyhd8ed1ab_0
- pip=23.2.1=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pluggy=1.0.0=py37h89c1867_3
- psi4=1.3.2+ecbda83=py37h06ff01c_1
- py=1.11.0=pyh6c4a22f_0
- pycparser=2.21=pyhd8ed1ab_0
- pydantic=1.3=py37h516909a_0
- pytest=3.10.1=py37_1000
- python=3.7.16=h7a1cb2a_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.7=2_cp37m
- pytz=2023.3=pyhd8ed1ab_0
- qcelemental=0.17.0=py_0
- readline=8.2=h5eee18b_0
- resp=1.0=pyh31278eb_0
- setuptools=68.0.0=pyhd8ed1ab_0
- simint=0.7=h642920c_1
- simple-dftd3=0.5.0=hb01ceae_0
- six=1.16.0=pyh6c4a22f_0
- sqlite=3.41.2=h5eee18b_0
- tk=8.6.12=h1ccaba5_0
- toml-f=0.4.0=h74f4db8_0
- wheel=0.41.0=pyhd8ed1ab_0
- xz=5.4.2=h5eee18b_0
- zipp=0.6.0=py_0
- zlib=1.2.13=h5eee18b_0
- pip:
- cython==3.0.0
- pillow==9.5.0
- rdkit-pypi==2022.9.5
prefix: /nfs/che/dgazgalis/.conda/envs/RESP