Skip to content

Commit

Permalink
Added code from private repo
Browse files Browse the repository at this point in the history
  • Loading branch information
oliver committed Jun 23, 2020
1 parent d3c75a8 commit 5e2abf1
Show file tree
Hide file tree
Showing 19 changed files with 2,629 additions and 0 deletions.
8 changes: 8 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
@@ -1,3 +1,11 @@
*.iml
.iml
.simu
.idea
.idea/*
output
analys/output

# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
Expand Down
2 changes: 2 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
@@ -1,2 +1,4 @@
# state-sampling
Python code for finding single equlibirated states and analysis of GPCR data

Written by Oliver Fleetwood 2019-2020.
1 change: 1 addition & 0 deletions __init__.py
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
__all__ = ['statesampling']
54 changes: 54 additions & 0 deletions environment.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,54 @@
name: py37
channels:
- omnia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- blas=1.0=mkl
- blosc=1.16.3=hd408876_0
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2019.6.16=hecc5488_0
- certifi=2019.6.16=py36_1
- dataclasses=0.6=py_0
- hdf5=1.10.4=hb1b8bf9_0
- intel-openmp=2019.4=243
- joblib=0.13.2=py36_0
- 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
- libstdcxx-ng=9.1.0=hdf63c60_0
- lz4-c=1.8.1.2=h14c3975_0
- lzo=2.10=h49e0be7_2
- mdtraj=1.9.1=py36_0
- mkl=2019.4=243
- mkl-service=2.0.2=py36h7b6447c_0
- mkl_fft=1.0.14=py36ha843d7b_0
- mkl_random=1.0.2=py36hd81dba3_0
- mock=3.0.5=py36_0
- ncurses=6.1=he6710b0_1
- numexpr=2.7.0=py36h9e4a6bb_0
- numpy=1.16.4=py36h7e9f1db_0
- numpy-base=1.16.4=py36hde5b4d6_0
- openssl=1.1.1c=h516909a_0
- pandas=0.25.1=py36he6710b0_0
- pip=19.2.2=py36_0
- pytables=3.5.2=py36h71ec239_1
- python=3.6.9=h265db76_0
- python-dateutil=2.8.0=py36_0
- pytz=2019.2=py_0
- readline=7.0=h7b6447c_5
- scikit-learn=0.21.2=py36hd81dba3_0
- scipy=1.3.1=py36h7c811a0_0
- setuptools=41.0.1=py36_0
- six=1.12.0=py36_0
- snappy=1.1.7=hbae5bb6_3
- sqlite=3.29.0=h7b6447c_0
- tk=8.6.8=hbc83047_0
- wheel=0.33.4=py36_0
- xz=5.2.4=h14c3975_4
- zlib=1.2.11=h7b6447c_3
- zstd=1.3.7=h0b5b093_0
prefix: /home/oliverfl/anaconda3/envs/py37

3 changes: 3 additions & 0 deletions examples/beta2/README.md
Original file line number Diff line number Diff line change
@@ -0,0 +1,3 @@
# About
Code to reproduce results in an upcoming paper.
Reference to come upon publication
Loading

0 comments on commit 5e2abf1

Please sign in to comment.