-
Notifications
You must be signed in to change notification settings - Fork 0
/
MD.yml
127 lines (127 loc) · 3.49 KB
/
MD.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
name: MD
channels:
- conda-forge
- omnia
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- blosc=1.21.0=h9c3ff4c_0
- bzip2=1.0.8=h7f98852_4
- c-ares=1.17.1=h7f98852_1
- ca-certificates=2021.5.30=ha878542_0
- certifi=2021.5.30=py36h5fab9bb_0
- cftime=1.5.0=py36h4d9540e_0
- curl=7.77.0=hea6ffbf_0
- cycler=0.10.0=py_2
- cython=0.29.23=py36hc4f0c31_1
- fftw3f=3.3.4=2
- freetype=2.10.4=h0708190_1
- hdf4=4.2.15=h10796ff_3
- hdf5=1.10.6=nompi_h6a2412b_1114
- icu=67.1=he1b5a44_0
- ipykernel=5.3.4=py36h5ca1d4c_0
- ipython=7.16.1=py36h5ca1d4c_0
- ipython_genutils=0.2.0=py_1
- jpeg=9d=h36c2ea0_0
- jupyter_client=6.1.12=pyhd8ed1ab_0
- jupyter_core=4.7.1=py36h5fab9bb_0
- kiwisolver=1.3.1=py36h605e78d_1
- krb5=1.19.1=hcc1bbae_0
- ld_impl_linux-64=2.35.1=hea4e1c9_2
- libblas=3.9.0=9_openblas
- libcblas=3.9.0=9_openblas
- libcurl=7.77.0=h2574ce0_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.3=h58526e2_2
- libgcc-ng=9.3.0=h2828fa1_19
- libgfortran-ng=9.3.0=hff62375_19
- libgfortran5=9.3.0=hff62375_19
- libgomp=9.3.0=h2828fa1_19
- liblapack=3.9.0=9_openblas
- libllvm10=10.0.1=he513fc3_3
- libnetcdf=4.8.0=nompi_hcd642e3_103
- libnghttp2=1.43.0=h812cca2_0
- libopenblas=0.3.15=pthreads_h8fe5266_1
- libpng=1.6.37=h21135ba_2
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.9.0=ha56f1ee_6
- libstdcxx-ng=9.3.0=h6de172a_19
- libzip=1.8.0=h4de3113_0
- llvmlite=0.36.0=py36h05121d2_0
- lzo=2.10=h516909a_1000
- matplotlib=3.2.2=1
- matplotlib-base=3.2.2=py36h5fdd944_1
- mock=4.0.3=py36h5fab9bb_1
- mpi=1.0=openmpi
- mpi4py=3.0.3=py36h5e0461c_2
- mpiplus=v0.0.1=py36h9f0ad1d_1002
- ncurses=6.2=h58526e2_4
- netcdf4=1.5.7=nompi_py36h3d597d4_100
- nose=1.3.7=py_1006
- numba=0.53.1=py36h1328434_1
- openmm=7.4.2=py36_cuda101_rc_1
- openmmtools=0.20.3=pyhd8ed1ab_0
- openmpi=4.1.1=hbfc84c5_0
- openssl=1.1.1k=h7f98852_0
- parmed=3.2.0=py36_0
- pdbfixer=1.6=py_1
- pexpect=4.8.0=pyh9f0ad1d_2
- pickleshare=0.7.5=py_1003
- pip=21.1.3=pyhd8ed1ab_0
- prompt-toolkit=3.0.17=pyh06a4308_0
- prompt_toolkit=3.0.17=hd3eb1b0_0
- pymbar=3.0.5=py36h92226af_2
- pyparsing=2.4.7=pyh9f0ad1d_0
- pytables=3.6.1=py36hb7ec5aa_3
- python=3.6.12=hcff3b4d_2
- python-dateutil=2.8.1=py_0
- python_abi=3.6=2_cp36m
- pytz=2021.1=pyhd8ed1ab_0
- pyyaml=5.4.1=py36h8f6f2f9_0
- readline=8.1=h46c0cb4_0
- setuptools=49.6.0=py36h5fab9bb_3
- six=1.16.0=pyh6c4a22f_0
- sqlite=3.36.0=h9cd32fc_0
- tk=8.6.10=h21135ba_1
- tornado=6.1=py36h8f6f2f9_1
- traitlets=4.3.3=py36h9f0ad1d_1
- wcwidth=0.2.5=pyh9f0ad1d_2
- wheel=0.36.2=pyhd3deb0d_0
- xz=5.2.5=h516909a_1
- yaml=0.2.5=h516909a_0
- zeromq=4.3.4=h9c3ff4c_0
- zlib=1.2.11=h516909a_1010
- pip:
- astunparse==1.6.3
- biopython==1.79
- decorator==4.4.2
- griddataformats==0.5.0
- gsd==2.4.2
- jedi==0.17.2
- joblib==1.0.1
- jupyter-client==6.1.7
- jupyter-core==4.7.0
- mdanalysis==2.0.0
- mdtraj==1.9.5
- mmtf-python==1.1.2
- msgpack==1.0.2
- networkx==2.5.1
- numexpr==2.7.2
- numpy==1.19.4
- pandas==1.1.5
- parso==0.7.1
- pillow==8.0.1
- plumed==2.7.1
- ptyprocess==0.6.0
- pygments==2.7.3
- pyzmq==20.0.0
- repex==0.1
- scipy==1.5.4
- threadpoolctl==2.2.0
- tqdm==4.62.2
prefix: /home/shaunak/miniconda3/envs/MD