From fbf8da4ee4e9de182291eba33289e28b1135c3c2 Mon Sep 17 00:00:00 2001 From: Thomas Forest Date: Wed, 18 Sep 2019 19:38:09 +0200 Subject: [PATCH] Correct environment.yml --- README.md | 2 +- environment.yml | 79 +++++++++++++++++++++++ src/__pycache__/chem.cpython-37.pyc | Bin 10667 -> 0 bytes src/__pycache__/geom.cpython-37.pyc | Bin 2211 -> 0 bytes src/__pycache__/pdb.cpython-37.pyc | Bin 3485 -> 0 bytes src/__pycache__/structure.cpython-37.pyc | Bin 1436 -> 0 bytes 6 files changed, 80 insertions(+), 1 deletion(-) delete mode 100644 src/__pycache__/chem.cpython-37.pyc delete mode 100644 src/__pycache__/geom.cpython-37.pyc delete mode 100644 src/__pycache__/pdb.cpython-37.pyc delete mode 100644 src/__pycache__/structure.cpython-37.pyc diff --git a/README.md b/README.md index b8d58f0..7814c0e 100644 --- a/README.md +++ b/README.md @@ -13,7 +13,7 @@ This program has been tested for Python 3.7.4. ### Installing -Use conda to create the environnement +Use conda to create the environment ``` conda env create --file environment.yml ``` diff --git a/environment.yml b/environment.yml index e69de29..54d6c35 100644 --- a/environment.yml +++ b/environment.yml @@ -0,0 +1,79 @@ +name: dssp +channels: + - schrodinger + - defaults +dependencies: + - _libgcc_mutex=0.1=main + - apbs=1.5=h14c3975_3 + - asn1crypto=0.24.0=py37_0 + - blas=1.0=mkl + - ca-certificates=2019.5.15=1 + - certifi=2019.6.16=py37_1 + - cffi=1.12.3=py37h2e261b9_0 + - chardet=3.0.4=py37_1003 + - cryptography=2.7=py37h1ba5d50_0 + - dbus=1.13.6=h746ee38_0 + - expat=2.2.6=he6710b0_0 + - fontconfig=2.13.0=h9420a91_0 + - freemol=1.158=py37_1 + - freetype=2.9.1=h8a8886c_1 + - glew=2.0.0=0 + - glib=2.56.2=hd408876_0 + - gst-plugins-base=1.14.0=hbbd80ab_1 + - gstreamer=1.14.0=hb453b48_1 + - h5py=2.9.0=py37h7918eee_0 + - hdf5=1.10.4=hb1b8bf9_0 + - icu=58.2=h9c2bf20_1 + - idna=2.8=py37_0 + - intel-openmp=2019.4=243 + - jpeg=9b=h024ee3a_2 + - libedit=3.1.20181209=hc058e9b_0 + - libffi=3.2.1=hd88cf55_4 + - libgcc-ng=9.1.0=hdf63c60_0 + - libgfortran-ng=7.3.0=hdf63c60_0 + - libglu=9.0.0=hf484d3e_1 + - libopenblas=0.3.6=h5a2b251_1 + - libpng=1.6.37=hbc83047_0 + - libstdcxx-ng=9.1.0=hdf63c60_0 + - libtiff=4.0.10=h2733197_2 + - libuuid=1.0.3=h1bed415_2 + - libxcb=1.13=h1bed415_1 + - libxml2=2.9.9=hea5a465_1 + - mengine=1=h14c3975_1 + - mkl=2019.4=243 + - mkl-service=2.3.0=py37he904b0f_0 + - mkl_fft=1.0.14=py37ha843d7b_0 + - mkl_random=1.0.2=py37hd81dba3_0 + - mpeg_encode=1=h14c3975_1 + - mtz2ccp4_px=1.0=h9ac9557_3 + - ncurses=6.1=he6710b0_1 + - numpy=1.16.4=py37h7e9f1db_0 + - numpy-base=1.16.4=py37hde5b4d6_0 + - olefile=0.46=py37_0 + - openssl=1.1.1d=h7b6447c_1 + - pcre=8.43=he6710b0_0 + - pdb2pqr=2.1.1=py37_1 + - pillow=6.1.0=py37h34e0f95_0 + - pip=19.2.2=py37_0 + - pmw=2.0.1=py37_2 + - pycparser=2.19=py37_0 + - pymol=2.3.3=py37h75f9260_0 + - pyopenssl=19.0.0=py37_0 + - pyqt=5.9.2=py37h05f1152_2 + - pysocks=1.7.0=py37_0 + - python=3.7.4=h265db76_1 + - qt=5.9.7=h5867ecd_1 + - 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