An open source Python framework for transition interface and path sampling calculations.
See documentation here:
Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
Home Page: http://openpathsampling.org
An open source Python framework for transition interface and path sampling calculations.
See documentation here:
As of OpenPathSampling 1.5, the best way to get certain custom behavior is with "hooks." In particular, this affects the live visualizer in notebook 4. The tutorials should be updated to use the current best practices.
A few points that came up in discussions, mostly with the TAs, from MolSim 2021 as to ways to improve the tutorial. The main theme is that there are a lot of places where the student is to answer some question, but no context is provided for why that question is something you might want to look at.
For all notebooks:
From notebook 2:
From notebook 3:
q=q* => p_B(q)=1/2
and p_B(q)=1/2 => q=q*
.This is a list of improvements to make that came from the OPS tutorial we held as a satellite event to the Virtual MolSSI School on Open Source Software for Rare Event Sampling Strategies.
Several of these will actually involve making improvements in the OPS docs, rather than making significant changes to the text here.
(This will be update as we get more feedback.)
I am running through these notebooks with a new environment.
When I try to run the:
openpathsampling pathsampling shooting_setup.nc -o biased.nc --scheme biased_shooting -n 500
command the code seems to be unable to collect the engine
object (this is not an issue in the regular simulation from the same file)
The code errors out in either the backward partial
Working on Monte Carlo cycle number 1
Starting simulation...
Working on first step
Traceback (most recent call last):
File "/home/sroet/miniconda3/envs/ops/bin/openpathsampling", line 33, in <module>
sys.exit(load_entry_point('openpathsampling-cli', 'console_scripts', 'openpathsampling')())
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 1137, in __call__
return self.main(*args, **kwargs)
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 1062, in main
rv = self.invoke(ctx)
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 1668, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 763, in invoke
return __callback(*args, **kwargs)
File "/home/sroet/github_files/openpathsampling-cli/paths_cli/commands/pathsampling.py", line 22, in pathsampling
pathsampling_main(output_storage=OUTPUT_FILE.get(output_file),
File "/home/sroet/github_files/openpathsampling-cli/paths_cli/commands/pathsampling.py", line 35, in pathsampling_main
simulation.run(n_steps)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathsimulators/path_sampling.py", line 261, in run
hook_state, mcstep = self.run_one_step(step_info, hook_state)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathsimulators/path_sampling.py", line 291, in run_one_step
movepath = self._mover.move(self.sample_set, step=self.step)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 2594, in move
self.mover.move(sample_set),
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 1575, in move
subchange = mover.move(sample_set)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 1575, in move
subchange = mover.move(sample_set)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 1575, in move
subchange = mover.move(sample_set)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 615, in move
change = self.move_core(samples)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 642, in move_core
trials, call_details = self(*samples)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 787, in __call__
trial_trajectory, run_details = self._run(initial_trajectory,
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 2365, in _run
bkwd_partial = self._make_backward_trajectory(trajectory, modified,
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 2284, in _make_backward_trajectory
bkwd_partial = self.engine.generate(initial_snapshot.reversed,
AttributeError: 'NoneType' object has no attribute 'generate'
AttributeError: __getattribute__
Exception ignored in: 'netCDF4._netCDF4.Dataset.__dealloc__'
AttributeError: __getattribute__
AttributeError: __getattribute__
Exception ignored in: 'netCDF4._netCDF4.Dataset.__dealloc__'
AttributeError: __getattribute__
or the forward partial:
Working on Monte Carlo cycle number 1
Starting simulation...
Working on first step
Traceback (most recent call last):
File "/home/sroet/miniconda3/envs/ops/bin/openpathsampling", line 33, in <module>
sys.exit(load_entry_point('openpathsampling-cli', 'console_scripts', 'openpathsampling')())
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 1137, in __call__
return self.main(*args, **kwargs)
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 1062, in main
rv = self.invoke(ctx)
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 1668, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 1404, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/home/sroet/miniconda3/envs/ops/lib/python3.9/site-packages/click/core.py", line 763, in invoke
return __callback(*args, **kwargs)
File "/home/sroet/github_files/openpathsampling-cli/paths_cli/commands/pathsampling.py", line 22, in pathsampling
pathsampling_main(output_storage=OUTPUT_FILE.get(output_file),
File "/home/sroet/github_files/openpathsampling-cli/paths_cli/commands/pathsampling.py", line 35, in pathsampling_main
simulation.run(n_steps)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathsimulators/path_sampling.py", line 261, in run
hook_state, mcstep = self.run_one_step(step_info, hook_state)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathsimulators/path_sampling.py", line 291, in run_one_step
movepath = self._mover.move(self.sample_set, step=self.step)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 2594, in move
self.mover.move(sample_set),
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 1575, in move
subchange = mover.move(sample_set)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 1575, in move
subchange = mover.move(sample_set)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 1575, in move
subchange = mover.move(sample_set)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 615, in move
change = self.move_core(samples)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 642, in move_core
trials, call_details = self(*samples)
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 787, in __call__
trial_trajectory, run_details = self._run(initial_trajectory,
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 2321, in _run
fwd_partial = self._make_forward_trajectory(trajectory, modified,
File "/home/sroet/github_files/openpathsampling/openpathsampling/pathmover.py", line 2273, in _make_forward_trajectory
fwd_partial = self.engine.generate(initial_snapshot,
AttributeError: 'NoneType' object has no attribute 'generate'
AttributeError: __getattribute__
Exception ignored in: 'netCDF4._netCDF4.Dataset.__dealloc__'
AttributeError: __getattribute__
AttributeError: __getattribute__
Exception ignored in: 'netCDF4._netCDF4.Dataset.__dealloc__'
AttributeError: __getattribute__
With a bunch of netcdf errors.
I run with the current conda setup:
# packages in environment at /home/sroet/miniconda3/envs/ops:
#
# Name Version Build Channel
_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 1_gnu conda-forge
alsa-lib 1.2.3 h516909a_0 conda-forge
argon2-cffi 20.1.0 py39h3811e60_2 conda-forge
astunparse 1.6.3 pyhd8ed1ab_0 conda-forge
async_generator 1.10 py_0 conda-forge
attrs 21.2.0 pyhd8ed1ab_0 conda-forge
backcall 0.2.0 pyh9f0ad1d_0 conda-forge
backports 1.0 py_2 conda-forge
backports.functools_lru_cache 1.6.4 pyhd8ed1ab_0 conda-forge
bhmm 0.6.3 py39h16ac069_1004 conda-forge
bleach 4.0.0 pyhd8ed1ab_0 conda-forge
blosc 1.21.0 h9c3ff4c_0 conda-forge
bzip2 1.0.8 h7f98852_4 conda-forge
c-ares 1.17.2 h7f98852_0 conda-forge
ca-certificates 2021.5.30 ha878542_0 conda-forge
cached-property 1.5.2 hd8ed1ab_1 conda-forge
cached_property 1.5.2 pyha770c72_1 conda-forge
certifi 2021.5.30 py39hf3d152e_0 conda-forge
cffi 1.14.6 py39he32792d_0 conda-forge
cftime 1.5.0 py39hce5d2b2_0 conda-forge
click 8.0.1 py39hf3d152e_0 conda-forge
colorama 0.4.4 pyh9f0ad1d_0 conda-forge
coverage 5.5 py39h3811e60_0 conda-forge
cudatoolkit 11.2.2 he111cf0_8 conda-forge
curl 7.78.0 hea6ffbf_0 conda-forge
cycler 0.10.0 py_2 conda-forge
dbus 1.13.6 h48d8840_2 conda-forge
debugpy 1.4.1 py39he80948d_0 conda-forge
decorator 4.4.2 py_0 conda-forge
deeptime 0.2.9 py39hde0f152_0 conda-forge
defusedxml 0.7.1 pyhd8ed1ab_0 conda-forge
dill 0.3.4 pyhd8ed1ab_0 conda-forge
entrypoints 0.3 pyhd8ed1ab_1003 conda-forge
expat 2.4.1 h9c3ff4c_0 conda-forge
fftw 3.3.9 nompi_h74d3f13_101 conda-forge
fontconfig 2.13.1 hba837de_1005 conda-forge
freetype 2.10.4 h0708190_1 conda-forge
future 0.18.2 py39hf3d152e_3 conda-forge
gettext 0.19.8.1 h0b5b191_1005 conda-forge
glib 2.68.3 h9c3ff4c_0 conda-forge
glib-tools 2.68.3 h9c3ff4c_0 conda-forge
greenlet 1.1.1 py39he80948d_0 conda-forge
gst-plugins-base 1.18.4 hf529b03_2 conda-forge
gstreamer 1.18.4 h76c114f_2 conda-forge
h5py 3.3.0 nompi_py39h98ba4bc_100 conda-forge
hdf4 4.2.15 h10796ff_3 conda-forge
hdf5 1.10.6 nompi_h6a2412b_1114 conda-forge
icu 68.1 h58526e2_0 conda-forge
importlib-metadata 4.6.4 py39hf3d152e_0 conda-forge
iniconfig 1.1.1 pyh9f0ad1d_0 conda-forge
ipykernel 6.1.0 py39hef51801_0 conda-forge
ipython 7.26.0 py39hef51801_0 conda-forge
ipython_genutils 0.2.0 py_1 conda-forge
ipywidgets 7.6.3 pyhd3deb0d_0 conda-forge
jbig 2.1 h7f98852_2003 conda-forge
jedi 0.18.0 py39hf3d152e_2 conda-forge
jinja2 3.0.1 pyhd8ed1ab_0 conda-forge
joblib 1.0.1 pyhd8ed1ab_0 conda-forge
jpeg 9d h36c2ea0_0 conda-forge
jsonschema 3.2.0 pyhd8ed1ab_3 conda-forge
jupyter 1.0.0 py39hf3d152e_6 conda-forge
jupyter_client 6.1.12 pyhd8ed1ab_0 conda-forge
jupyter_console 6.4.0 pyhd8ed1ab_0 conda-forge
jupyter_core 4.7.1 py39hf3d152e_0 conda-forge
jupyterlab_pygments 0.1.2 pyh9f0ad1d_0 conda-forge
jupyterlab_widgets 1.0.0 pyhd8ed1ab_1 conda-forge
kiwisolver 1.3.1 py39h1a9c180_1 conda-forge
krb5 1.19.2 hcc1bbae_0 conda-forge
lcms2 2.12 hddcbb42_0 conda-forge
ld_impl_linux-64 2.36.1 hea4e1c9_2 conda-forge
lerc 2.2.1 h9c3ff4c_0 conda-forge
libblas 3.9.0 11_linux64_openblas conda-forge
libcblas 3.9.0 11_linux64_openblas conda-forge
libclang 11.1.0 default_ha53f305_1 conda-forge
libcurl 7.78.0 h2574ce0_0 conda-forge
libdeflate 1.7 h7f98852_5 conda-forge
libedit 3.1.20191231 he28a2e2_2 conda-forge
libev 4.33 h516909a_1 conda-forge
libevent 2.1.10 hcdb4288_3 conda-forge
libffi 3.3 h58526e2_2 conda-forge
libgcc-ng 11.1.0 hc902ee8_8 conda-forge
libgfortran-ng 11.1.0 h69a702a_8 conda-forge
libgfortran5 11.1.0 h6c583b3_8 conda-forge
libglib 2.68.3 h3e27bee_0 conda-forge
libgomp 11.1.0 hc902ee8_8 conda-forge
libiconv 1.16 h516909a_0 conda-forge
liblapack 3.9.0 11_linux64_openblas conda-forge
libllvm10 10.0.1 he513fc3_3 conda-forge
libllvm11 11.1.0 hf817b99_2 conda-forge
libnetcdf 4.8.0 nompi_hcd642e3_103 conda-forge
libnghttp2 1.43.0 h812cca2_0 conda-forge
libogg 1.3.4 h7f98852_1 conda-forge
libopenblas 0.3.17 pthreads_h8fe5266_1 conda-forge
libopus 1.3.1 h7f98852_1 conda-forge
libpng 1.6.37 h21135ba_2 conda-forge
libpq 13.3 hd57d9b9_0 conda-forge
libsodium 1.0.18 h36c2ea0_1 conda-forge
libssh2 1.9.0 ha56f1ee_6 conda-forge
libstdcxx-ng 11.1.0 h56837e0_8 conda-forge
libtiff 4.3.0 hf544144_1 conda-forge
libuuid 2.32.1 h7f98852_1000 conda-forge
libvorbis 1.3.7 h9c3ff4c_0 conda-forge
libwebp-base 1.2.0 h7f98852_2 conda-forge
libxcb 1.13 h7f98852_1003 conda-forge
libxkbcommon 1.0.3 he3ba5ed_0 conda-forge
libxml2 2.9.12 h72842e0_0 conda-forge
libzip 1.8.0 h4de3113_0 conda-forge
llvmlite 0.36.0 py39h1bbdace_0 conda-forge
lz4-c 1.9.3 h9c3ff4c_1 conda-forge
lzo 2.10 h516909a_1000 conda-forge
markupsafe 2.0.1 py39h3811e60_0 conda-forge
matplotlib 3.4.3 py39hf3d152e_0 conda-forge
matplotlib-base 3.4.3 py39h2fa2bec_0 conda-forge
matplotlib-inline 0.1.2 pyhd8ed1ab_2 conda-forge
mdtraj 1.9.6 py39h138c130_1 conda-forge
mistune 0.8.4 py39h3811e60_1004 conda-forge
mock 4.0.3 py39hf3d152e_1 conda-forge
more-itertools 8.8.0 pyhd8ed1ab_0 conda-forge
mpiplus v0.0.1 py39hde42818_1002 conda-forge
msmtools 1.2.6 py39hce5d2b2_0 conda-forge
multiprocess 0.70.12.2 py39h3811e60_0 conda-forge
mysql-common 8.0.25 ha770c72_2 conda-forge
mysql-libs 8.0.25 hfa10184_2 conda-forge
nbclient 0.5.3 pyhd8ed1ab_0 conda-forge
nbconvert 6.1.0 py39hf3d152e_0 conda-forge
nbformat 5.1.3 pyhd8ed1ab_0 conda-forge
nbval 0.9.6 pyh9f0ad1d_0 conda-forge
ncurses 6.2 h58526e2_4 conda-forge
nest-asyncio 1.5.1 pyhd8ed1ab_0 conda-forge
netcdf4 1.5.7 nompi_py39hc6dca20_100 conda-forge
networkx 2.6.2 pyhd8ed1ab_0 conda-forge
nglview 3.0.3 pyh8a188c0_0 conda-forge
nose 1.3.7 py_1006 conda-forge
notebook 6.4.3 pyha770c72_0 conda-forge
nspr 4.30 h9c3ff4c_0 conda-forge
nss 3.69 hb5efdd6_0 conda-forge
numba 0.53.1 py39h56b8d98_1 conda-forge
numexpr 2.7.3 py39hde0f152_0 conda-forge
numpy 1.21.1 py39hdbf815f_0 conda-forge
ocl-icd 2.3.0 h7f98852_0 conda-forge
ocl-icd-system 1.0.0 1 conda-forge
olefile 0.46 pyh9f0ad1d_1 conda-forge
openjpeg 2.4.0 hb52868f_1 conda-forge
openmm 7.5.1 py39h71eca04_1 conda-forge
openmmtools 0.20.3 pyhd8ed1ab_0 conda-forge
openpathsampling 1.5.2.dev0 dev_0 <develop>
openpathsampling-cli 0.2.2.dev0 dev_0 <develop>
openssl 1.1.1k h7f98852_0 conda-forge
packaging 21.0 pyhd8ed1ab_0 conda-forge
pandas 1.3.1 py39hde0f152_0 conda-forge
pandoc 2.14.1 h7f98852_0 conda-forge
pandocfilters 1.4.2 py_1 conda-forge
parso 0.8.2 pyhd8ed1ab_0 conda-forge
pathos 0.2.8 pyhd8ed1ab_0 conda-forge
pcre 8.45 h9c3ff4c_0 conda-forge
pdbfixer 1.7 pyhd3deb0d_0 conda-forge
pexpect 4.8.0 pyh9f0ad1d_2 conda-forge
pickleshare 0.7.5 py_1003 conda-forge
pillow 8.3.1 py39ha612740_0 conda-forge
pip 21.2.4 pyhd8ed1ab_0 conda-forge
pluggy 0.13.1 py39hf3d152e_4 conda-forge
pox 0.3.0 pyhd8ed1ab_0 conda-forge
ppft 1.6.6.4 pyhd8ed1ab_0 conda-forge
prometheus_client 0.11.0 pyhd8ed1ab_0 conda-forge
prompt-toolkit 3.0.19 pyha770c72_0 conda-forge
prompt_toolkit 3.0.19 hd8ed1ab_0 conda-forge
psutil 5.8.0 py39h3811e60_1 conda-forge
pthread-stubs 0.4 h36c2ea0_1001 conda-forge
ptyprocess 0.7.0 pyhd3deb0d_0 conda-forge
py 1.10.0 pyhd3deb0d_0 conda-forge
pycparser 2.20 pyh9f0ad1d_2 conda-forge
pyemma 2.5.9 py39hde0f152_0 conda-forge
pygments 2.9.0 pyhd8ed1ab_0 conda-forge
pymbar 3.0.5 py39hce5d2b2_2 conda-forge
pyparsing 2.4.7 pyh9f0ad1d_0 conda-forge
pyqt 5.12.3 py39hf3d152e_7 conda-forge
pyqt-impl 5.12.3 py39h0fcd23e_7 conda-forge
pyqt5-sip 4.19.18 py39he80948d_7 conda-forge
pyqtchart 5.12 py39h0fcd23e_7 conda-forge
pyqtwebengine 5.12.1 py39h0fcd23e_7 conda-forge
pyrsistent 0.17.3 py39h3811e60_2 conda-forge
pytables 3.6.1 py39hf6dc253_3 conda-forge
pytest 6.2.4 py39hf3d152e_0 conda-forge
python 3.9.6 h49503c6_1_cpython conda-forge
python-dateutil 2.8.2 pyhd8ed1ab_0 conda-forge
python_abi 3.9 2_cp39 conda-forge
pytz 2021.1 pyhd8ed1ab_0 conda-forge
pyyaml 5.4.1 py39h3811e60_0 conda-forge
pyzmq 22.2.1 py39h37b5a0c_0 conda-forge
qt 5.12.9 hda022c4_4 conda-forge
qtconsole 5.1.1 pyhd8ed1ab_0 conda-forge
qtpy 1.9.0 py_0 conda-forge
readline 8.1 h46c0cb4_0 conda-forge
scikit-learn 0.24.2 py39h4dfa638_1 conda-forge
scipy 1.7.1 py39hee8e79c_0 conda-forge
send2trash 1.8.0 pyhd8ed1ab_0 conda-forge
setuptools 49.6.0 py39hf3d152e_3 conda-forge
six 1.16.0 pyh6c4a22f_0 conda-forge
snappy 1.1.8 he1b5a44_3 conda-forge
sqlalchemy 1.4.22 py39h3811e60_0 conda-forge
sqlite 3.36.0 h9cd32fc_0 conda-forge
svgwrite 1.4.1 pyhd8ed1ab_0 conda-forge
terminado 0.10.1 py39hf3d152e_0 conda-forge
testpath 0.5.0 pyhd8ed1ab_0 conda-forge
threadpoolctl 2.2.0 pyh8a188c0_0 conda-forge
tk 8.6.10 h21135ba_1 conda-forge
toml 0.10.2 pyhd8ed1ab_0 conda-forge
tornado 6.1 py39h3811e60_1 conda-forge
tqdm 4.62.1 pyhd8ed1ab_0 conda-forge
traitlets 5.0.5 py_0 conda-forge
tzdata 2021a he74cb21_1 conda-forge
ujson 4.0.2 py39he80948d_0 conda-forge
wcwidth 0.2.5 pyh9f0ad1d_2 conda-forge
webencodings 0.5.1 py_1 conda-forge
wheel 0.37.0 pyhd8ed1ab_1 conda-forge
widgetsnbextension 3.5.1 py39hf3d152e_4 conda-forge
xorg-libxau 1.0.9 h7f98852_0 conda-forge
xorg-libxdmcp 1.1.3 h7f98852_0 conda-forge
xz 5.2.5 h516909a_1 conda-forge
yaml 0.2.5 h516909a_0 conda-forge
zeromq 4.3.4 h9c3ff4c_0 conda-forge
zipp 3.5.0 pyhd8ed1ab_0 conda-forge
zlib 1.2.11 h516909a_1010 conda-forge
zstd 1.5.0 ha95c52a_0 conda-forge
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