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environment_pined.yml
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name: Amber
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- _sysroot_linux-64_curr_repodata_hack=3=h69a702a_16
- ambertools=21.10=py38hfd5a1b6_0
- anyio=4.2.0=py38h06a4308_0
- argon2-cffi=21.3.0=pyhd3eb1b0_0
- argon2-cffi-bindings=21.2.0=py38h7f8727e_0
- arpack=3.7.0=hdefa2d7_2
- asttokens=2.0.5=pyhd3eb1b0_0
- async-lru=2.0.4=py38h06a4308_0
- attrs=23.1.0=py38h06a4308_0
- babel=2.11.0=py38h06a4308_0
- backcall=0.2.0=pyhd3eb1b0_0
- beautifulsoup4=4.12.3=py38h06a4308_0
- binutils=2.38=h1680402_1
- binutils_impl_linux-64=2.38=h2a08ee3_1
- binutils_linux-64=2.38.0=hc2dff05_0
- blas=1.0=mkl
- bleach=4.1.0=pyhd3eb1b0_0
- boost-cpp=1.74.0=h312852a_4
- brotli=1.0.9=h166bdaf_7
- brotli-bin=1.0.9=h166bdaf_7
- brotli-python=1.0.9=py38h6a678d5_8
- bzip2=1.0.8=h7f98852_4
- c-ares=1.19.1=h5eee18b_0
- c-compiler=1.5.2=h0b41bf4_0
- ca-certificates=2024.7.4=hbcca054_0
- cairo=1.16.0=hf32fb01_1
- certifi=2024.7.4=py38h06a4308_0
- cffi=1.15.1=py38h74dc2b5_0
- charset-normalizer=3.3.2=pyhd3eb1b0_0
- comm=0.2.1=py38h06a4308_0
- compilers=1.5.2=ha770c72_0
- cudatoolkit=10.2.89=hfd86e86_1
- curl=8.2.1=h37d81fd_0
- cxx-compiler=1.5.2=hf52228f_0
- cycler=0.12.1=pyhd8ed1ab_0
- cyrus-sasl=2.1.28=h9c0eb46_1
- cython=0.29.30=py38hfa26641_0
- dbus=1.13.18=hb2f20db_0
- debugpy=1.6.7=py38h6a678d5_0
- decorator=5.1.1=pyhd3eb1b0_0
- defusedxml=0.7.1=pyhd3eb1b0_0
- exceptiongroup=1.2.0=py38h06a4308_0
- executing=0.8.3=pyhd3eb1b0_0
- expat=2.6.2=h6a678d5_0
- fftw=3.3.10=nompi_h77c792f_102
- fontconfig=2.14.0=h8e229c2_0
- fonttools=4.33.3=py38h0a891b7_0
- fortran-compiler=1.5.2=hdb1a99f_0
- freetype=2.12.1=h4a9f257_0
- gcc=11.2.0=h702ea55_10
- gcc_impl_linux-64=11.2.0=h1234567_1
- gcc_linux-64=11.2.0=h5c386dc_0
- gettext=0.19.8.1=h0b5b191_1005
- gfortran=11.2.0=h8811e0c_10
- gfortran_impl_linux-64=11.2.0=h7a446d4_16
- gfortran_linux-64=11.2.0=hc2dff05_0
- glib=2.68.4=h9c3ff4c_0
- glib-tools=2.68.4=h9c3ff4c_0
- gst-plugins-base=1.14.5=h0935bb2_2
- gstreamer=1.18.5=h76c114f_0
- gxx=11.2.0=h702ea55_10
- gxx_impl_linux-64=11.2.0=h1234567_1
- gxx_linux-64=11.2.0=hc2dff05_0
- hdf4=4.2.15=h10796ff_3
- hdf5=1.12.1=nompi_h2750804_100
- icu=68.2=h9c3ff4c_0
- idna=3.7=py38h06a4308_0
- importlib-metadata=7.0.1=py38h06a4308_0
- importlib_metadata=7.0.1=hd3eb1b0_0
- importlib_resources=6.4.0=py38h06a4308_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.28.0=py38h06a4308_0
- ipython=8.12.2=py38h06a4308_0
- ipywidgets=8.1.2=py38h06a4308_0
- jbig=2.1=h7f98852_2003
- jedi=0.19.1=py38h06a4308_0
- jinja2=3.1.4=py38h06a4308_0
- jpeg=9e=h5eee18b_2
- json5=0.9.6=pyhd3eb1b0_0
- jsonschema=4.19.2=py38h06a4308_0
- jsonschema-specifications=2023.7.1=py38h06a4308_0
- jupyter=1.0.0=py38h06a4308_9
- jupyter-lsp=2.2.0=py38h06a4308_0
- jupyter_client=8.6.0=py38h06a4308_0
- jupyter_console=6.6.3=py38h06a4308_0
- jupyter_core=5.7.2=py38h06a4308_0
- jupyter_events=0.10.0=py38h06a4308_0
- jupyter_server=2.14.1=py38h06a4308_0
- jupyter_server_terminals=0.4.4=py38h06a4308_1
- jupyterlab=4.0.11=py38h06a4308_0
- jupyterlab_pygments=0.1.2=py_0
- jupyterlab_server=2.25.1=py38h06a4308_0
- jupyterlab_widgets=3.0.10=py38h06a4308_0
- kernel-headers_linux-64=3.10.0=h4a8ded7_16
- kiwisolver=1.4.2=py38h43d8883_1
- krb5=1.20.1=h568e23c_1
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=2.2.1=h9c3ff4c_0
- libblas=3.9.0=12_linux64_mkl
- libbrotlicommon=1.0.9=h166bdaf_7
- libbrotlidec=1.0.9=h166bdaf_7
- libbrotlienc=1.0.9=h166bdaf_7
- libcblas=3.9.0=12_linux64_mkl
- libclang=11.1.0=default_ha53f305_1
- libclang13=14.0.6=default_he11475f_1
- libcups=2.4.2=ha637b67_0
- libcurl=8.2.1=h91b91d3_0
- libdeflate=1.7=h7f98852_5
- libedit=3.1.20230828=h5eee18b_0
- libev=4.33=h516909a_1
- libevent=2.1.10=h9b69904_4
- libffi=3.3=he6710b0_2
- libgcc-devel_linux-64=11.2.0=h1234567_1
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=13.2.0=h69a702a_0
- libgfortran5=13.2.0=ha4646dd_0
- libglib=2.68.4=h3e27bee_0
- libgomp=11.2.0=h1234567_1
- libiconv=1.17=h166bdaf_0
- liblapack=3.9.0=12_linux64_mkl
- libllvm11=11.1.0=hf817b99_2
- libllvm14=14.0.6=hef93074_0
- libnetcdf=4.8.1=nompi_hb3fd0d9_101
- libnghttp2=1.52.0=ha637b67_1
- libnsl=2.0.0=h7f98852_0
- libpng=1.6.39=h5eee18b_0
- libpq=12.15=h37d81fd_1
- libsodium=1.0.18=h7b6447c_0
- libssh2=1.10.0=ha56f1ee_2
- libstdcxx-devel_linux-64=11.2.0=h1234567_1
- libstdcxx-ng=12.3.0=h0f45ef3_3
- libtiff=4.3.0=hf544144_1
- libuuid=2.32.1=h7f98852_1000
- libwebp-base=1.2.2=h7f98852_1
- libxcb=1.15=h7f8727e_0
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.12=h72842e0_0
- libzip=1.8.0=h4de3113_1
- lz4-c=1.9.4=h6a678d5_1
- markupsafe=2.1.3=py38h5eee18b_0
- matplotlib-base=3.5.2=py38h826bfd8_0
- matplotlib-inline=0.1.6=py38h06a4308_0
- mistune=2.0.4=py38h06a4308_0
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py38h7f8727e_0
- mkl_fft=1.3.1=py38hd3c417c_0
- mkl_random=1.2.2=py38h51133e4_0
- munkres=1.1.4=pyh9f0ad1d_0
- mysql=5.7.24=he378463_2
- mysql-common=8.0.25=ha770c72_2
- mysql-libs=8.0.25=hfa10184_2
- nbclient=0.8.0=py38h06a4308_0
- nbconvert=7.10.0=py38h06a4308_0
- nbformat=5.9.2=py38h06a4308_0
- ncurses=6.4=h6a678d5_0
- nest-asyncio=1.6.0=py38h06a4308_0
- netcdf-fortran=4.5.4=nompi_h2b6e579_100
- notebook=7.0.8=py38h06a4308_2
- notebook-shim=0.2.3=py38h06a4308_0
- nspr=4.32=h9c3ff4c_1
- nss=3.69=hb5efdd6_1
- numpy=1.24.3=py38h14f4228_0
- numpy-base=1.24.3=py38h31eccc5_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- olefile=0.47=pyhd8ed1ab_0
- openbabel=3.1.1=py38hd2c4bc0_2
- openjpeg=2.4.0=hb52868f_1
- openmm=8.0.0=py38h9522d40_1
- openssl=1.1.1w=h7f8727e_0
- overrides=7.4.0=py38h06a4308_0
- packaging=24.1=py38h06a4308_0
- packmol=20.010=h86c2bf4_0
- pandas=1.4.2=py38h47df419_1
- pandocfilters=1.5.0=pyhd3eb1b0_0
- parmed=3.4.3=py38hfa26641_2
- parso=0.8.3=pyhd3eb1b0_0
- pcre=8.45=h295c915_0
- pdbfixer=1.9=pyh1a96a4e_0
- perl=5.32.1=2_h7f98852_perl5
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=8.3.2=py38h8e6f84c_0
- pip=23.3=py38h06a4308_0
- pixman=0.40.0=h7f8727e_1
- pkgutil-resolve-name=1.3.10=py38h06a4308_1
- platformdirs=3.10.0=py38h06a4308_0
- ply=3.11=py38_0
- prometheus_client=0.14.1=py38h06a4308_0
- prompt-toolkit=3.0.43=py38h06a4308_0
- prompt_toolkit=3.0.43=hd3eb1b0_0
- psutil=5.9.0=py38h5eee18b_0
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pure_eval=0.2.2=pyhd3eb1b0_0
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.15.1=py38h06a4308_1
- pyparsing=3.1.2=pyhd8ed1ab_0
- pyqt=5.12.3=py38ha8c2ead_4
- pysocks=1.7.1=py38h06a4308_0
- python=3.8.8=hdb3f193_5
- python-dateutil=2.9.0post0=py38h06a4308_2
- python-fastjsonschema=2.16.2=py38h06a4308_0
- python-json-logger=2.0.7=py38h06a4308_0
- python_abi=3.8=2_cp38
- pytz=2024.1=py38h06a4308_0
- pyyaml=6.0.1=py38h5eee18b_0
- pyzmq=25.1.2=py38h6a678d5_0
- qt=5.12.9=h9d6b050_2
- qtconsole=5.5.1=py38h06a4308_0
- qtpy=2.4.1=py38h06a4308_0
- readline=8.2=h5eee18b_0
- referencing=0.30.2=py38h06a4308_0
- requests=2.32.3=py38h06a4308_0
- rfc3339-validator=0.1.4=py38h06a4308_0
- rfc3986-validator=0.1.1=py38h06a4308_0
- rpds-py=0.10.6=py38hb02cf49_0
- scipy=1.8.1=py38h1ee437e_0
- send2trash=1.8.2=py38h06a4308_0
- setuptools=68.0.0=py38h06a4308_0
- sip=6.7.12=py38h6a678d5_0
- six=1.16.0=pyhd3eb1b0_1
- sniffio=1.3.0=py38h06a4308_0
- soupsieve=2.5=py38h06a4308_0
- sqlite=3.41.2=h5eee18b_0
- stack_data=0.2.0=pyhd3eb1b0_0
- sysroot_linux-64=2.17=h4a8ded7_16
- terminado=0.17.1=py38h06a4308_0
- tinycss2=1.2.1=py38h06a4308_0
- tk=8.6.12=h1ccaba5_0
- tomli=2.0.1=py38h06a4308_0
- tornado=6.4.1=py38h5eee18b_0
- traitlets=5.14.3=py38h06a4308_0
- typing-extensions=4.11.0=py38h06a4308_0
- typing_extensions=4.11.0=py38h06a4308_0
- tzdata=2024a=h0c530f3_0
- unicodedata2=14.0.0=py38h0a891b7_1
- urllib3=2.2.2=py38h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- webencodings=0.5.1=py38_1
- websocket-client=1.8.0=py38h06a4308_0
- wheel=0.41.2=py38h06a4308_0
- widgetsnbextension=4.0.10=py38h06a4308_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- xorg-libx11=1.7.2=h7f98852_0
- xorg-libxext=1.3.4=h7f98852_1
- xorg-libxt=1.2.1=h7f98852_2
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.4.2=h5eee18b_0
- yaml=0.2.5=h7b6447c_0
- zeromq=4.3.5=h6a678d5_0
- zipp=3.17.0=py38h06a4308_0
- zlib=1.2.13=h5eee18b_0
- zstd=1.5.5=hc292b87_0
- pip:
- amberlite==16.0
- amberutils==21.0
- mmpbsa-py==16.0
- packmol-memgen==1.2.1rc0
- pdb4amber==20.1
- pyqt5-sip==4.19.18
- pyqtchart==5.12
- pyqtwebengine==5.12.1
- pytraj==2.0.6
- sander==16.0
prefix: /home/sun/miniconda3/envs/Amber