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environment.yml
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name: prova
channels:
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- absl-py=2.1.0=pyhd8ed1ab_0
- aiohttp=3.9.5=py311h459d7ec_0
- aiosignal=1.3.1=pyhd8ed1ab_0
- alsa-lib=1.2.11=hd590300_1
- ambertools=23.6=nompi_py311he003265_102
- anyio=4.3.0=pyhd8ed1ab_0
- argon2-cffi=23.1.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py311h459d7ec_4
- arpack=3.8.0=nompi_h0baa96a_101
- arrow=1.3.0=pyhd8ed1ab_0
- asttokens=2.4.1=pyhd8ed1ab_0
- astunparse=1.6.3=pyhd8ed1ab_0
- async-lru=2.0.4=pyhd8ed1ab_0
- attr=2.5.1=h166bdaf_1
- 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
- biopython=1.83=py311h459d7ec_0
- bleach=6.1.0=pyhd8ed1ab_0
- blinker=1.8.2=pyhd8ed1ab_0
- blosc=1.21.5=h0f2a231_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=1.28.1=hd590300_0
- c-blosc2=2.14.4=hb4ffafa_1
- ca-certificates=2024.2.2=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=2024.2.2=pyhd8ed1ab_0
- cffi=1.16.0=py311hb3a22ac_0
- cftime=1.6.3=py311h1f0f07a_0
- chardet=5.2.0=py311h38be061_1
- charset-normalizer=3.3.2=pyhd8ed1ab_0
- click=8.1.7=unix_pyh707e725_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.2.2=pyhd8ed1ab_0
- contourpy=1.2.1=py311h9547e67_0
- cryptography=42.0.7=py311h4a61cc7_0
- cudatoolkit=11.8.0=h4ba93d1_13
- cycler=0.12.1=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- debugpy=1.8.1=py311hb755f60_0
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- dgl=1.1.2=py311hf3abf55_2
- entrypoints=0.4=pyhd8ed1ab_0
- espaloma=0.3.2=pyhd8ed1ab_0
- exceptiongroup=1.2.0=pyhd8ed1ab_2
- executing=2.0.1=pyhd8ed1ab_0
- expat=2.6.2=h59595ed_0
- fasteners=0.17.3=pyhd8ed1ab_0
- fftw=3.3.10=nompi_hc118613_108
- filelock=3.14.0=pyhd8ed1ab_0
- flatbuffers=23.5.26=h59595ed_1
- 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_2
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.51.0=py311h459d7ec_0
- fqdn=1.5.1=pyhd8ed1ab_0
- freetype=2.12.1=h267a509_2
- freetype-py=2.3.0=pyhd8ed1ab_0
- frozenlist=1.4.1=py311h459d7ec_0
- gast=0.5.4=pyhd8ed1ab_0
- gettext=0.22.5=h59595ed_2
- gettext-tools=0.22.5=h59595ed_2
- gflags=2.2.2=he1b5a44_1004
- giflib=5.2.2=hd590300_0
- glew=2.1.0=h9c3ff4c_2
- glib=2.80.2=hf974151_0
- glib-tools=2.80.2=hb6ce0ca_0
- glm=0.9.9.8=h00ab1b0_0
- glog=0.6.0=h6f12383_0
- gmp=6.3.0=h59595ed_1
- gmpy2=2.1.5=py311hc4f1f91_1
- google-auth=2.29.0=pyhca7485f_0
- google-auth-oauthlib=1.2.0=pyhd8ed1ab_0
- google-pasta=0.2.0=pyh8c360ce_0
- graphite2=1.3.13=h59595ed_1003
- greenlet=3.0.3=py311hb755f60_0
- griddataformats=1.0.2=pyhd8ed1ab_0
- grpcio=1.59.3=py311ha6695c7_0
- gsd=3.2.1=py311h1f0f07a_0
- gst-plugins-base=1.24.3=h9ad1361_0
- gstreamer=1.24.3=haf2f30d_0
- h11=0.14.0=pyhd8ed1ab_0
- h2=4.1.0=pyhd8ed1ab_0
- h5py=3.11.0=nompi_py311hebc2b07_100
- harfbuzz=8.5.0=hfac3d4d_0
- hdf4=4.2.15=h2a13503_7
- hdf5=1.14.3=nompi_h4f84152_101
- hpack=4.0.0=pyh9f0ad1d_0
- httpcore=1.0.5=pyhd8ed1ab_0
- httpx=0.27.0=pyhd8ed1ab_0
- hyperframe=6.0.1=pyhd8ed1ab_0
- icu=73.2=h59595ed_0
- idna=3.7=pyhd8ed1ab_0
- importlib-metadata=7.1.0=pyha770c72_0
- importlib_metadata=7.1.0=hd8ed1ab_0
- importlib_resources=6.4.0=pyhd8ed1ab_0
- ipykernel=6.29.3=pyhd33586a_0
- ipython=8.24.0=pyh707e725_0
- ipywidgets=8.1.2=pyhd8ed1ab_1
- isoduration=20.11.0=pyhd8ed1ab_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.4=pyhd8ed1ab_0
- joblib=1.4.2=pyhd8ed1ab_0
- json5=0.9.25=pyhd8ed1ab_0
- jsonpointer=2.4=py311h38be061_3
- jsonschema=4.22.0=pyhd8ed1ab_0
- jsonschema-specifications=2023.12.1=pyhd8ed1ab_0
- jsonschema-with-format-nongpl=4.22.0=pyhd8ed1ab_0
- jupyter-lsp=2.2.5=pyhd8ed1ab_0
- jupyter_client=8.6.1=pyhd8ed1ab_0
- jupyter_core=5.7.2=py311h38be061_0
- jupyter_events=0.10.0=pyhd8ed1ab_0
- jupyter_server=2.14.0=pyhd8ed1ab_0
- jupyter_server_terminals=0.5.3=pyhd8ed1ab_0
- jupyterlab=4.1.8=pyhd8ed1ab_0
- jupyterlab_pygments=0.3.0=pyhd8ed1ab_1
- jupyterlab_server=2.27.1=pyhd8ed1ab_0
- jupyterlab_widgets=3.0.10=pyhd8ed1ab_0
- keras=2.15.0=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.5=py311h9547e67_1
- krb5=1.21.2=h659d440_0
- lame=3.100=h166bdaf_1003
- lcms2=2.16=hb7c19ff_0
- ld_impl_linux-64=2.40=h55db66e_0
- lerc=4.0.0=h27087fc_0
- libabseil=20230802.1=cxx17_h59595ed_0
- libaec=1.1.3=h59595ed_0
- 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
- libasprintf=0.22.5=h661eb56_2
- libasprintf-devel=0.22.5=h661eb56_2
- libblas=3.9.0=22_linux64_openblas
- libboost=1.84.0=h8013b2b_2
- libboost-python=1.84.0=py311h92ebd52_2
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcap=2.69=h0f662aa_0
- libcblas=3.9.0=22_linux64_openblas
- libclang-cpp15=15.0.7=default_h127d8a8_5
- libclang13=18.1.5=default_h5d6823c_0
- libcrc32c=1.1.2=h9c3ff4c_0
- libcups=2.3.3=h4637d8d_4
- libcurl=8.7.1=hca28451_0
- libdeflate=1.20=hd590300_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=hd590300_2
- libevent=2.1.12=hf998b51_1
- libexpat=2.6.2=h59595ed_0
- libffi=3.4.2=h7f98852_5
- libflac=1.4.3=h59595ed_0
- libgcc-ng=13.2.0=h77fa898_7
- libgcrypt=1.10.3=hd590300_0
- libgettextpo=0.22.5=h59595ed_2
- libgettextpo-devel=0.22.5=h59595ed_2
- libgfortran-ng=13.2.0=h69a702a_7
- libgfortran5=13.2.0=hca663fb_7
- libglib=2.80.2=hf974151_0
- libglu=9.0.0=hac7e632_1003
- libgomp=13.2.0=h77fa898_7
- libgoogle-cloud=2.12.0=h5206363_4
- libgpg-error=1.49=h4f305b6_0
- libgrpc=1.59.3=hd6c4280_0
- libiconv=1.17=hd590300_2
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=22_linux64_openblas
- liblapacke=3.9.0=22_linux64_openblas
- libllvm15=15.0.7=hb3ce162_4
- libllvm18=18.1.5=hb77312f_0
- libnetcdf=4.9.2=nompi_h9612171_113
- libnghttp2=1.58.0=h47da74e_1
- libnl=3.9.0=hd590300_0
- libnsl=2.0.1=hd590300_0
- libogg=1.3.4=h7f98852_1
- libopenblas=0.3.27=pthreads_h413a1c8_0
- libopus=1.3.1=h7f98852_1
- libparquet=15.0.0=h352af49_0_cpu
- libpng=1.6.43=h2797004_0
- libpq=16.3=ha72fbe1_0
- libprotobuf=4.24.4=hf27288f_0
- libre2-11=2023.09.01=h7a70373_1
- libsndfile=1.2.2=hc60ed4a_1
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.45.3=h2797004_0
- libssh2=1.11.0=h0841786_0
- libstdcxx-ng=13.2.0=hc0a3c3a_7
- libsystemd0=255=h3516f8a_1
- libthrift=0.19.0=hb90f79a_1
- libtiff=4.6.0=h1dd3fc0_3
- libutf8proc=2.8.0=h166bdaf_0
- libuuid=2.38.1=h0b41bf4_0
- libuv=1.48.0=hd590300_0
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp-base=1.4.0=hd590300_0
- libxcb=1.15=h0b41bf4_0
- libxcrypt=4.4.36=hd590300_1
- libxkbcommon=1.7.0=h662e7e4_0
- libxml2=2.12.7=hc051c1a_0
- libxslt=1.1.39=h76b75d6_0
- libzip=1.10.1=h2629f0a_3
- libzlib=1.2.13=hd590300_5
- lxml=5.2.2=py311hc0a218f_0
- lz4-c=1.9.4=hcb278e6_0
- lzo=2.10=hd590300_1001
- markdown=3.6=pyhd8ed1ab_0
- markupsafe=2.1.5=py311h459d7ec_0
- matplotlib-base=3.8.4=py311h54ef318_0
- matplotlib-inline=0.1.7=pyhd8ed1ab_0
- mda-xdrlib=0.2.0=pyhd8ed1ab_0
- mdanalysis=2.7.0=py311h320fe9a_1
- mdtraj=1.9.9=py311h90fe790_1
- metis=5.1.1=h59595ed_2
- mistune=3.0.2=pyhd8ed1ab_0
- ml_dtypes=0.2.0=py311h320fe9a_2
- mmtf-python=1.1.3=pyhd8ed1ab_0
- mpc=1.3.1=hfe3b2da_0
- mpfr=4.2.1=h9458935_1
- mpg123=1.32.6=h59595ed_0
- mpmath=1.3.0=pyhd8ed1ab_0
- mrcfile=1.5.0=pyhd8ed1ab_0
- msgpack-python=1.0.8=py311h52f7536_0
- multidict=6.0.5=py311h459d7ec_0
- munkres=1.1.4=pyh9f0ad1d_0
- mysql-common=8.3.0=hf1915f5_4
- mysql-libs=8.3.0=hca2cd23_4
- nbclient=0.10.0=pyhd8ed1ab_0
- nbconvert-core=7.16.4=pyhd8ed1ab_0
- nbformat=5.10.4=pyhd8ed1ab_0
- ncurses=6.5=h59595ed_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- netcdf-fortran=4.6.1=nompi_hacb5139_103
- netcdf4=1.6.5=nompi_py311he8ad708_100
- networkx=3.3=pyhd8ed1ab_1
- nglview=3.1.2=pyh15ce09e_0
- nomkl=1.0=h5ca1d4c_0
- notebook=7.1.3=pyhd8ed1ab_0
- notebook-shim=0.2.4=pyhd8ed1ab_0
- nspr=4.35=h27087fc_0
- nss=3.100=hca3bf56_0
- numexpr=2.9.0=py311h039bad6_100
- numpy=1.26.4=py311h64a7726_0
- oauthlib=3.2.2=pyhd8ed1ab_0
- ocl-icd=2.3.2=hd590300_1
- ocl-icd-system=1.0.0=1
- openff-amber-ff-ports=0.0.4=pyhca7485f_0
- openff-forcefields=2024.04.0=pyhca7485f_0
- openff-interchange=0.3.18=pyhd8ed1ab_0
- openff-interchange-base=0.3.18=pyhd8ed1ab_0
- openff-models=0.1.2=pyhca7485f_0
- openff-toolkit=0.14.5=pyhd8ed1ab_1
- openff-toolkit-base=0.14.5=pyhd8ed1ab_1
- openff-units=0.2.2=pyhca7485f_0
- openff-utilities=0.1.12=pyhd8ed1ab_0
- openjpeg=2.5.2=h488ebb8_0
- openmm=8.1.1=py311h6d2dbb8_1
- openmmforcefields=0.13.0=pyhd8ed1ab_0
- openssl=3.3.0=hd590300_0
- opt_einsum=3.3.0=pyhc1e730c_2
- orc=1.9.2=h4b38347_0
- overrides=7.7.0=pyhd8ed1ab_0
- packaging=24.0=pyhd8ed1ab_0
- pandas=2.2.2=py311h320fe9a_0
- pandocfilters=1.5.0=pyhd8ed1ab_0
- panedr=0.8.0=pyhd8ed1ab_0
- parmed=4.2.2=py311hb755f60_1
- parso=0.8.4=pyhd8ed1ab_0
- patsy=0.5.6=pyhd8ed1ab_0
- pcre2=10.43=hcad00b1_0
- pdbfixer=1.9=pyh1a96a4e_0
- perl=5.32.1=7_hd590300_perl5
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=10.3.0=py311h18e6fac_0
- pint=0.23=pyhd8ed1ab_0
- pip=24.0=pyhd8ed1ab_0
- pixman=0.43.2=h59595ed_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
- platformdirs=4.2.1=pyhd8ed1ab_0
- plotly=5.22.0=pyhd8ed1ab_0
- ply=3.11=pyhd8ed1ab_2
- pmw=2.0.1=py311h38be061_1008
- prometheus_client=0.20.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.42=pyha770c72_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
- pulseaudio-client=17.0=hb77b528_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- py-cpuinfo=9.0.0=pyhd8ed1ab_0
- pyarrow=15.0.0=py311h39c9aba_0_cpu
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