-
Notifications
You must be signed in to change notification settings - Fork 0
/
environment_docker.yml
144 lines (144 loc) · 4.35 KB
/
environment_docker.yml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
name: base
channels:
- anaconda
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- ambertools=22.0=py310h206695f_3
- arpack=3.7.0=hdefa2d7_2
- astunparse=1.6.3=pyhd8ed1ab_0
- blosc=1.21.3=hafa529b_0
- boost-cpp=1.74.0=h75c5d50_8
- bottleneck=1.3.5=py310ha9d4c09_0
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- brotlipy=0.7.0=py310h5764c6d_1005
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2023.01.10=h06a4308_0
- certifi=2022.12.7=py310h06a4308_0
- cffi=1.15.1=py310h255011f_3
- charset-normalizer=2.1.1=pyhd8ed1ab_0
- contourpy=1.0.7=py310hdf3cbec_0
- cryptography=39.0.2=py310h34c0648_0
- cudatoolkit=11.1.1=ha002fc5_11
- curl=7.88.1=hdc1c0ab_0
- cycler=0.11.0=pyhd8ed1ab_0
- cython=0.29.33=py310heca2aa9_0
- fftw=3.3.10=nompi_hf0379b8_106
- fonttools=4.39.0=py310h1fa729e_0
- freetype=2.12.1=hca18f0e_1
- hdf4=4.2.15=h9772cbc_5
- hdf5=1.12.2=nompi_h4df4325_101
- icu=70.1=h27087fc_0
- idna=3.4=pyhd8ed1ab_0
- jpeg=9e=h0b41bf4_3
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py310hbf28c38_1
- krb5=1.20.1=h81ceb04_0
- lcms2=2.15=hfd0df8a_0
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libaec=1.0.6=hcb278e6_1
- libblas=3.9.0=16_linux64_openblas
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libcblas=3.9.0=16_linux64_openblas
- libcurl=7.88.1=hdc1c0ab_0
- libdeflate=1.17=h0b41bf4_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libgomp=12.2.0=h65d4601_19
- libiconv=1.17=h166bdaf_0
- liblapack=3.9.0=16_linux64_openblas
- libnetcdf=4.8.1=nompi_h261ec11_106
- libnghttp2=1.52.0=h61bc06f_0
- libnsl=2.0.0=h7f98852_0
- libopenblas=0.3.21=pthreads_h78a6416_3
- libpng=1.6.39=h753d276_0
- libsqlite=3.40.0=h753d276_0
- libssh2=1.10.0=hf14f497_3
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.5.0=h6adf6a1_2
- libuuid=2.32.1=h7f98852_1000
- libwebp-base=1.2.4=h166bdaf_0
- libxcb=1.13=h7f98852_1004
- libxml2=2.10.3=h7463322_0
- libzip=1.9.2=hc929e4a_1
- libzlib=1.2.13=h166bdaf_4
- lz4-c=1.9.4=hcb278e6_0
- lzo=2.10=h516909a_1000
- matplotlib-base=3.7.1=py310he60537e_0
- mdtraj=1.9.7=py310h902c554_4
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.3=h27087fc_1
- netcdf-fortran=4.6.0=nompi_he1eeb6f_102
- nomkl=1.0=h5ca1d4c_0
- numexpr=2.8.3=py310hf05e7a9_101
- numpy=1.24.2=py310h8deb116_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openjpeg=2.5.0=hfec8fc6_2
- openmm=8.0.0=py310h4d796f1_0
- openssl=3.0.8=h0b41bf4_0
- packaging=23.0=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- pandas=1.5.2=py310h1128e8f_0
- parmed=3.4.4=py310heca2aa9_0
- perl=5.32.1=2_h7f98852_perl5
- pillow=9.4.0=py310h023d228_1
- pip=23.0.1=pyhd8ed1ab_0
- platformdirs=3.1.0=pyhd8ed1ab_0
- pooch=1.7.0=pyhd8ed1ab_0
- pthread-stubs=0.4=h36c2ea0_1001
- pycparser=2.21=pyhd8ed1ab_0
- pyopenssl=23.0.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- pytables=3.7.0=py310hb60b9b2_3
- python=3.10.9=he550d4f_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.10=3_cp310
- pytz=2022.7.1=pyhd8ed1ab_0
- readline=8.1.2=h0f457ee_0
- requests=2.28.2=pyhd8ed1ab_0
- scipy=1.10.1=py310h8deb116_0
- setuptools=67.6.0=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- snappy=1.1.9=hbd366e4_2
- tk=8.6.12=h27826a3_0
- typing-extensions=4.4.0=hd8ed1ab_0
- typing_extensions=4.4.0=pyha770c72_0
- tzdata=2022g=h191b570_0
- unicodedata2=15.0.0=py310h5764c6d_0
- urllib3=1.26.14=pyhd8ed1ab_0
- wheel=0.38.4=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=1.8.4=h0b41bf4_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxt=1.2.1=h7f98852_2
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h166bdaf_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=h3eb15da_6
- pip:
- amberlite==22.0
- amberutils==21.0
- mmpbsa-py==16.0
- packmol-memgen==1.2.3rc0
- pdb-tools==2.5.0
- pdb4amber==22.0
- pytraj==2.0.6
- sander==22.0