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Reorganize environment files.
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Mehtap Isik authored and Mehtap Isik committed Aug 2, 2024
1 parent baa35c0 commit ff7dfbe
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0 ...or_2_mg/results/conda_envs/ambertools.yml → ..._with_0_or_2_mg/conda_envs/ambertools.yml
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0 ...ith_0_or_2_mg/results/conda_envs/bfee.yml → fe_calcs_with_0_or_2_mg/conda_envs/bfee.yml
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0 ...h_0_or_2_mg/results/conda_envs/openff.yml → ...alcs_with_0_or_2_mg/conda_envs/openff.yml
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113 changes: 113 additions & 0 deletions fe_calcs_with_3_mg/conda_envs/ambertools.yml
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name: ambertools
channels:
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- ambertools=22.0=py310hfade12a_1
- arpack=3.7.0=hdefa2d7_2
- boost-cpp=1.74.0=h75c5d50_8
- brotli=1.0.9=h166bdaf_7
- brotli-bin=1.0.9=h166bdaf_7
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.6.15=ha878542_0
- certifi=2022.6.15=py310hff52083_0
- curl=7.83.1=h7bff187_0
- cycler=0.11.0=pyhd8ed1ab_0
- cython=0.29.32=py310hd8f1fbe_0
- fftw=3.3.10=nompi_ha7695d1_103
- fonttools=4.34.4=py310h5764c6d_0
- freetype=2.10.4=hca18f0e_2
- giflib=5.2.1=h36c2ea0_2
- hdf4=4.2.15=h10796ff_3
- hdf5=1.12.2=nompi_h2386368_100
- icu=70.1=h27087fc_0
- jpeg=9e=h166bdaf_2
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py310hbf28c38_0
- krb5=1.19.3=h3790be6_0
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=4.0.0=h27087fc_0
- libblas=3.9.0=16_linux64_openblas
- libbrotlicommon=1.0.9=h166bdaf_7
- libbrotlidec=1.0.9=h166bdaf_7
- libbrotlienc=1.0.9=h166bdaf_7
- libcblas=3.9.0=16_linux64_openblas
- libcurl=7.83.1=h7bff187_0
- libdeflate=1.13=h166bdaf_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=12.1.0=h69a702a_16
- libgfortran5=12.1.0=hdcd56e2_16
- libgomp=12.1.0=h8d9b700_16
- liblapack=3.9.0=16_linux64_openblas
- libnetcdf=4.8.1=nompi_h21705cb_103
- libnghttp2=1.47.0=h727a467_0
- libnsl=2.0.0=h7f98852_0
- libopenblas=0.3.21=pthreads_h78a6416_0
- libpng=1.6.37=h753d276_3
- libssh2=1.10.0=ha56f1ee_2
- libstdcxx-ng=12.1.0=ha89aaad_16
- libtiff=4.4.0=h0e0dad5_3
- libuuid=2.32.1=h7f98852_1000
- libwebp=1.2.3=h522a892_1
- libwebp-base=1.2.3=h166bdaf_2
- libxcb=1.13=h7f98852_1004
- libzip=1.9.2=hc869a4a_0
- libzlib=1.2.12=h166bdaf_2
- lz4-c=1.9.3=h9c3ff4c_1
- matplotlib-base=3.5.2=py310h5701ce4_1
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.3=h27087fc_1
- netcdf-fortran=4.5.4=nompi_hc402ea5_101
- numpy=1.23.1=py310h53a5b5f_0
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1q=h166bdaf_0
- packaging=21.3=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- pandas=1.4.3=py310h769672d_0
- parmed=3.4.3=py310hd8f1fbe_2
- perl=5.32.1=2_h7f98852_perl5
- pillow=9.2.0=py310he619898_0
- pip=22.2.2=pyhd8ed1ab_0
- pthread-stubs=0.4=h36c2ea0_1001
- pyparsing=3.0.9=pyhd8ed1ab_0
- python=3.10.5=h582c2e5_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.10=2_cp310
- pytz=2022.1=pyhd8ed1ab_0
- readline=8.1.2=h0f457ee_0
- scipy=1.9.0=py310hdfbd76f_0
- setuptools=64.0.0=py310hff52083_0
- six=1.16.0=pyh6c4a22f_0
- sqlite=3.39.2=h4ff8645_0
- tk=8.6.12=h27826a3_0
- tzdata=2022a=h191b570_0
- unicodedata2=14.0.0=py310h5764c6d_1
- wheel=0.37.1=pyhd8ed1ab_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-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=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=5.2.5=h516909a_1
- zlib=1.2.12=h166bdaf_2
- zstd=1.5.2=h8a70e8d_3
- pip:
- amberlite==22.0
- amberutils==21.0
- mmpbsa-py==16.0
- packmol-memgen==1.2.3rc0
- pdb4amber==22.0
- pytraj==2.0.6
- sander==22.0
prefix: /opt/install/conda/envs/ambertools
167 changes: 167 additions & 0 deletions fe_calcs_with_3_mg/conda_envs/bfee.yml
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name: bfee
channels:
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- alsa-lib=1.2.6.1=h7f98852_0
- appdirs=1.4.4=pyh9f0ad1d_0
- attr=2.5.1=h166bdaf_1
- bfee2=2.3.0=pyhd8ed1ab_0
- biopython=1.79=py310h5764c6d_2
- brotli=1.0.9=h166bdaf_7
- brotli-bin=1.0.9=h166bdaf_7
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.6.15=ha878542_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- certifi=2022.6.15=pyhd8ed1ab_1
- cftime=1.6.1=py310hde88566_0
- colorama=0.4.5=pyhd8ed1ab_0
- curl=7.83.1=h7bff187_0
- cycler=0.11.0=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- expat=2.4.8=h27087fc_0
- fasteners=0.17.3=pyhd8ed1ab_0
- fftw=3.3.10=nompi_hf0379b8_105
- 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=hab24e00_0
- fontconfig=2.14.0=h8e229c2_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.37.1=py310h5764c6d_0
- freetype=2.12.1=hca18f0e_0
- gettext=0.19.8.1=h73d1719_1008
- giflib=5.2.1=h36c2ea0_2
- glib=2.72.1=h6239696_0
- glib-tools=2.72.1=h6239696_0
- griddataformats=1.0.1=pyhd8ed1ab_0
- gsd=2.6.0=py310hde88566_0
- gst-plugins-base=1.20.3=hf6a322e_0
- gstreamer=1.20.3=hd4edc92_1
- h5py=3.7.0=nompi_py310h416281c_101
- hdf4=4.2.15=h9772cbc_4
- hdf5=1.12.2=nompi_h2386368_100
- icu=70.1=h27087fc_0
- jack=1.9.18=h8c3723f_1002
- joblib=1.1.0=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_2
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py310hbf28c38_0
- krb5=1.19.3=h3790be6_0
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=4.0.0=h27087fc_0
- libblas=3.9.0=16_linux64_openblas
- libbrotlicommon=1.0.9=h166bdaf_7
- libbrotlidec=1.0.9=h166bdaf_7
- libbrotlienc=1.0.9=h166bdaf_7
- libcap=2.64=ha37c62d_0
- libcblas=3.9.0=16_linux64_openblas
- libclang=14.0.6=default_h2e3cab8_0
- libclang13=14.0.6=default_h3a83d3e_0
- libcups=2.3.3=h3e49a29_2
- libcurl=7.83.1=h7bff187_0
- libdb=6.2.32=h9c3ff4c_0
- libdeflate=1.13=h166bdaf_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libevent=2.1.10=h9b69904_4
- libffi=3.4.2=h7f98852_5
- libflac=1.3.4=h27087fc_0
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=12.1.0=h69a702a_16
- libgfortran5=12.1.0=hdcd56e2_16
- libglib=2.72.1=h2d90d5f_0
- libgomp=12.1.0=h8d9b700_16
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=16_linux64_openblas
- libllvm14=14.0.6=he0ac6c6_0
- libnetcdf=4.8.1=nompi_h21705cb_104
- libnghttp2=1.47.0=hdcd2b5c_1
- libnsl=2.0.0=h7f98852_0
- libogg=1.3.4=h7f98852_1
- libopenblas=0.3.21=pthreads_h78a6416_3
- libopus=1.3.1=h7f98852_1
- libpng=1.6.37=h753d276_4
- libpq=14.5=hd77ab85_0
- libsndfile=1.0.31=h9c3ff4c_1
- libsqlite=3.39.2=h753d276_1
- libssh2=1.10.0=haa6b8db_3
- libstdcxx-ng=12.1.0=ha89aaad_16
- libtiff=4.4.0=h0e0dad5_3
- libtool=2.4.6=h9c3ff4c_1008
- libudev1=249=h166bdaf_4
- libuuid=2.32.1=h7f98852_1000
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp=1.2.4=h522a892_0
- libwebp-base=1.2.4=h166bdaf_0
- libxcb=1.13=h7f98852_1004
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.14=h22db469_4
- libxslt=1.1.35=h8affb1d_0
- libzip=1.9.2=hc869a4a_1
- libzlib=1.2.12=h166bdaf_2
- matplotlib-base=3.5.3=py310h8d5ebf3_2
- mdanalysis=2.3.0=py310h6f6d519_0
- mmtf-python=1.1.3=pyhd8ed1ab_0
- mrcfile=1.4.2=pyhd8ed1ab_0
- msgpack-python=1.0.4=py310hbf28c38_0
- munkres=1.1.4=pyh9f0ad1d_0
- mysql-common=8.0.30=haf5c9bc_1
- mysql-libs=8.0.30=h28c427c_1
- ncurses=6.3=h27087fc_1
- netcdf4=1.6.0=nompi_py310h55e1e36_102
- networkx=2.8.6=pyhd8ed1ab_0
- nspr=4.32=h9c3ff4c_1
- nss=3.78=h2350873_0
- numpy=1.23.2=py310h53a5b5f_0
- openjpeg=2.5.0=h7d73246_1
- openssl=1.1.1q=h166bdaf_0
- packaging=21.3=pyhd8ed1ab_0
- pandas=1.4.4=py310h769672d_0
- parmed=3.4.3=py310hd8f1fbe_2
- patsy=0.5.2=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- pillow=9.2.0=py310hbd86126_2
- pip=22.2.2=pyhd8ed1ab_0
- portaudio=19.6.0=h57a0ea0_5
- pthread-stubs=0.4=h36c2ea0_1001
- pulseaudio=14.0=h7f54b18_8
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyside2=5.15.5=py310h01bad6a_1
- python=3.10.6=h582c2e5_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.10=2_cp310
- pytz=2022.2.1=pyhd8ed1ab_0
- qt-main=5.15.4=ha5833f6_2
- qt-webengine=5.15.4=hcbadb6c_3
- readline=8.1.2=h0f457ee_0
- scikit-learn=1.1.2=py310h0c3af53_0
- scipy=1.9.1=py310hdfbd76f_0
- seaborn=0.11.2=hd8ed1ab_0
- seaborn-base=0.11.2=pyhd8ed1ab_0
- setuptools=65.3.0=pyhd8ed1ab_1
- six=1.16.0=pyh6c4a22f_0
- sqlite=3.39.2=h4ff8645_1
- statsmodels=0.13.2=py310hde88566_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tidynamics=1.0.0=py_0
- tk=8.6.12=h27826a3_0
- tqdm=4.64.1=pyhd8ed1ab_0
- tzdata=2022c=h191b570_0
- unicodedata2=14.0.0=py310h5764c6d_1
- wheel=0.37.1=pyhd8ed1ab_0
- xcb-util=0.4.0=h166bdaf_0
- xcb-util-image=0.4.0=h166bdaf_0
- xcb-util-keysyms=0.4.0=h166bdaf_0
- xcb-util-renderutil=0.3.9=h166bdaf_0
- xcb-util-wm=0.4.1=h166bdaf_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xz=5.2.6=h166bdaf_0
- zstd=1.5.2=h6239696_4
prefix: /opt/install/conda/envs/bfee
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