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environment_new.yml
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environment_new.yml
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name: hs_analysis
channels:
- conda-forge
- omnia
- defaults
dependencies:
- expat==2.5.0=hcb278e6_1
- libbrotlienc==1.0.9=h166bdaf_8
- libaec==1.0.6=hcb278e6_1
- libev==4.33=h516909a_1
- ruamel.yaml.clib==0.2.7=py310h1fa729e_1
- font-ttf-inconsolata==3.000=h77eed37_0
- libgcrypt==1.10.1=h166bdaf_0
- matplotlib-base==3.7.1=py310he60537e_0
- mysql-common==8.0.32=ha901b37_1
- perl==5.32.1=2_h7f98852_perl5
- libpq==15.2=hb675445_0
- dbus==1.13.6=h5008d03_3
- liblapack==3.9.0=16_linux64_openblas
- prompt_toolkit==3.0.38=hd8ed1ab_0
- libtiff==4.5.0=ha587672_6
- alsa-lib==1.2.8=h166bdaf_0
- libdeflate==1.18=h0b41bf4_0
- packmol==20.010=h86c2bf4_0
- libogg==1.3.4=h7f98852_1
- libmamba==1.4.2=hcea66bb_0
- tk==8.6.12=h27826a3_0
- yaml-cpp==0.7.0=h27087fc_2
- xorg-libxt==1.2.1=h7f98852_2
- brotli==1.0.9=h166bdaf_8
- libcblas==3.9.0=16_linux64_openblas
- msgpack-python==1.0.5=py310hdf3cbec_0
- pandoc==2.19.2=h32600fe_2
- c-ares==1.18.1=h7f98852_0
- libblas==3.9.0=16_linux64_openblas
- libbrotlicommon==1.0.9=h166bdaf_8
- pip
- python==3.10.10=he550d4f_0_cpython
- hdf4==4.2.15=h501b40f_6
- libarchive==3.6.2=h3d51595_0
- ca-certificates
- xorg-libice==1.0.10=h7f98852_0
- yaml==0.2.5=h7f98852_2
- hdf5==1.14.0=nompi_hb72d44e_103
- backports.functools_lru_cache==1.6.4=pyhd8ed1ab_0
- libnghttp2==1.52.0=h61bc06f_0
- xorg-libxdmcp==1.1.3=h7f98852_0
- libiconv==1.17=h166bdaf_0
- lzo==2.10=h516909a_1000
- libssh2==1.10.0=hf14f497_3
- fonts-conda-ecosystem==1=0
- xkeyboard-config==2.38=h0b41bf4_0
- zeromq==4.3.4=h9c3ff4c_1
- readline==8.2=h8228510_1
- xorg-libxrender==0.9.10=h7f98852_1003
- font-ttf-source-code-pro==2.038=h77eed37_0
- pybind11-abi==4=hd8ed1ab_3
- nomkl==1.0=h5ca1d4c_0
- jupyter_events==0.6.3=pyhd8ed1ab_0
- ld_impl_linux-64==2.40=h41732ed_0
- attr==2.5.1=h166bdaf_1
- libgrpc==1.51.1=h4fad500_1
- pulseaudio-client==16.1=h5195f5e_3
- backports==1.0=pyhd8ed1ab_3
- fmt==9.1.0=h924138e_0
- xcb-util-wm==0.4.1=h516909a_0
- _openmp_mutex==4.5=2_gnu
- pyqt==5.15.7=py310hab646b1_3
- ocl-icd==2.3.1=h7f98852_0
- libcurl==8.0.1=h588be90_0
- libexpat==2.5.0=hcb278e6_1
- libsndfile==1.2.0=hb75c966_0
- reproc==14.2.4=h0b41bf4_0
- gstreamer==1.22.0=h25f0c4b_2
- importlib_metadata==6.5.0=hd8ed1ab_0
- nspr==4.35=h27087fc_0
- opt_einsum==3.3.0=pyhd8ed1ab_1
- xorg-libxext==1.3.4=h0b41bf4_2
- libopenblas==0.3.21=pthreads_h78a6416_3
- libvorbis==1.3.7=h9c3ff4c_0
- ipython_genutils==0.2.0=py_1
- libprotobuf==3.21.12=h3eb15da_0
- libgpg-error==1.46=h620e276_0
- libevent==2.1.10=h28343ad_4
- graphite2==1.3.13=h58526e2_1001
- boost==1.78.0=py310hc4a4660_4
- python_abi==3.10=3_cp310
- krb5==1.20.1=h81ceb04_0
- libgomp==12.2.0=h65d4601_19
- libcups==2.3.3=h36d4200_3
- gawk==5.1.0=h7f98852_0
- libnetcdf==4.9.1=nompi_hf3f8848_103
- libclang13==16.0.1=default_h9b593c0_0
- libxcb==1.13=h7f98852_1004
- xcb-util-keysyms==0.4.0=h516909a_0
- libffi==3.4.2=h7f98852_5
- xorg-renderproto==0.11.1=h7f98852_1002
- gsl==2.7=he838d99_0
- jupyterlab_widgets==1.1.4=pyhd8ed1ab_0
- libedit==3.1.20191231=he28a2e2_2
- font-ttf-dejavu-sans-mono==2.37=hab24e00_0
- gettext==0.21.1=h27087fc_0
- typing_extensions==4.5.0=pyha770c72_0
- curl==8.0.1=h588be90_0
- harfbuzz==6.0.0=h3ff4399_1
- c-blosc2==2.8.0=hf91038e_1
- openff-interchange-base==0.2.3=pyhd8ed1ab_1
- libglib==2.76.1=ha491796_0
- fftw==3.3.10=nompi_hc118613_107
- libzip==1.9.2=hc929e4a_1
- cached_property==1.5.2=pyha770c72_1
- python-tzdata==2023.3=pyhd8ed1ab_0
- importlib_resources==5.12.0=pyhd8ed1ab_0
- libclang==16.0.1=default_h62803fd_0
- xcb-util-image==0.4.0=h166bdaf_0
- xorg-kbproto==1.0.7=h7f98852_1002
- jupyterlab_pygments==0.2.2=pyhd8ed1ab_0
- openff-forcefields==2023.04.1=pyh1a96a4e_0
- mpg123==1.31.3=hcb278e6_0
- xz==5.2.6=h166bdaf_0
- boost-cpp==1.78.0=h6582d0a_3
- libjpeg-turbo==2.1.5.1=h0b41bf4_0
- pthread-stubs==0.4=h36c2ea0_1001
- pytables==3.8.0=py310hde6a235_1
- blosc==1.21.3=hafa529b_0
- xorg-xextproto==7.3.0=h0b41bf4_1003
- libwebp-base==1.3.0=h0b41bf4_0
- libgfortran5==12.2.0=h337968e_19
- libflac==1.4.2=h27087fc_0
- openff-toolkit-base==0.12.1=pyhd8ed1ab_2
- libstdcxx-ng==12.2.0=h46fd767_19
- jupyter_core==5.3.0=py310hff52083_0
- keyutils==1.6.1=h166bdaf_0
- libllvm16==16.0.1=hadd5161_0
- xorg-libsm==1.2.3=hd9c2040_1000
- _libgcc_mutex==0.1=conda_forge
- nbconvert-pandoc==7.3.1=pyhd8ed1ab_0
- gst-plugins-base==1.22.0=h4243ec0_2
- zstd==1.5.2=h3eb15da_6
- glib==2.76.1=h3eb15da_0
- xorg-xproto==7.0.31=h7f98852_1007
- pixman==0.40.0=h36c2ea0_0
- xorg-xf86vidmodeproto==2.3.1=h7f98852_1002
- nbconvert-core==7.3.1=pyhd8ed1ab_0
- netcdf-fortran==4.6.0=nompi_h6fc414f_104
- lz4-c==1.9.4=hcb278e6_0
- libsolv==0.7.23=h3eb15da_0
- ocl-icd-system==1.0.0=1
- libopus==1.3.1=h7f98852_1
- stack_data==0.6.2=pyhd8ed1ab_0
- snappy==1.1.10=h9fff704_0
- zlib==1.2.13=h166bdaf_4
- arpack==3.7.0=hdefa2d7_2
- ambertools==22.4=py310h50827f7_0
- ncurses==6.3=h27087fc_1
- nss==3.89=he45b914_0
- lcms2==2.15=haa2dc70_1
- libgfortran-ng==12.2.0=h69a702a_19
- libnsl==2.0.0=h7f98852_0
- seaborn-base==0.12.2=pyhd8ed1ab_0
- lame==3.100=h166bdaf_1003
- libsodium==1.0.18=h36c2ea0_1
- libabseil==20220623.0=cxx17_h05df665_6
- libzlib==1.2.13=h166bdaf_4
- fontconfig==2.14.2=h14ed4e7_0
- libgcc-ng==12.2.0=h65d4601_19
- libxml2==2.10.4=hfdac1af_0
- cairo==1.16.0=h35add3b_1015
- fonts-conda-forge==1=0
- qt-main==5.15.8=h5c52f38_9
- openjpeg==2.5.0=hfec8fc6_2
- mysql-libs==8.0.32=hd7da12d_1
- re2==2023.02.01=hcb278e6_0
- freetype==2.12.1=hca18f0e_1
- bzip2==1.0.8=h7f98852_4
- jupyter_client==8.2.0=pyhd8ed1ab_0
- xorg-libx11==1.8.4=h0b41bf4_0
- icu==72.1=hcb278e6_0
- libxkbcommon==1.5.0=h79f4944_1
- glib-tools==2.76.1=h3eb15da_0
- cudatoolkit==11.8.0=h37601d7_11
- font-ttf-ubuntu==0.83=hab24e00_0
- lerc==4.0.0=h27087fc_0
- jupyter_server==2.5.0=pyhd8ed1ab_0
- pcre2==10.40=hc3806b6_0
- ruamel.yaml==0.17.21=py310h1fa729e_3
- libuuid==2.38.1=h0b41bf4_0
- libbrotlidec==1.0.9=h166bdaf_8
- reproc-cpp==14.2.4=hcb278e6_0
- openssl
- python-fastjsonschema==2.16.3=pyhd8ed1ab_0
- xorg-libxau==1.0.9=h7f98852_0
- pure_eval==0.2.2=pyhd8ed1ab_0
- libcap==2.67=he9d0100_0
- jupyter_server_terminals==0.4.4=pyhd8ed1ab_1
- brotli-bin==1.0.9=h166bdaf_8
- xcb-util==0.4.0=h516909a_0
- prometheus_client==0.16.0=pyhd8ed1ab_0
- libsqlite==3.40.0=h753d276_0
- libsystemd0==253=h8c4010b_1
- zlib-ng==2.0.7=h0b41bf4_0
- libpng==1.6.39=h753d276_0
- xcb-util-renderutil==0.3.9=h166bdaf_0
- mamba
- signac
- signac-flow
- certifi
- mdtraj
- scikit-learn
- mdanalysis
variables:
LD_LIBRARY_PATH: /projects/thfo9888/software/anaconda/envs/hs_analysis/lib/:/projects/thfo9888/software/gromacs-2022.5/lib64
PATH: /projects/thfo9888/software/anaconda/envs/hs_analysis/bin/:/projects/thfo9888/software/anaconda/envs/hs_analysis/bin:/curc/sw/anaconda3/2022.10/condabin:/usr/lpp/mmfs/bin:/projects/thfo9888/software/gromacs-2022.5/bin:/curc/sw/curc-quota/5.0/bin:/curc/slurm/alpine/scripts:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/home/thfo9888/bin
prefix: /projects/thfo9888/software/anaconda/envs/hs_analysis