[amp] 12/18: New upstream version 0.6
Muammar El Khatib
muammar at moszumanska.debian.org
Mon Jul 31 19:59:41 UTC 2017
This is an automated email from the git hooks/post-receive script.
muammar pushed a commit to branch master
in repository amp.
commit 0353f0248b42c08ce9ecd078b0de7b5569b2c1bd
Author: Muammar El Khatib <muammarelkhatib at gmail.com>
Date: Mon Jul 31 11:11:29 2017 -0400
New upstream version 0.6
---
.gitignore | 6 ------
amp/__init__.py | 2 +-
amp/__init__.pyc | Bin 0 -> 16372 bytes
amp/__pycache__/__init__.cpython-35.pyc | Bin 0 -> 14727 bytes
amp/__pycache__/utilities.cpython-35.pyc | Bin 0 -> 38105 bytes
amp/analysis.pyc | Bin 0 -> 20937 bytes
amp/cutoffs.mod | Bin 0 -> 437 bytes
amp/descriptor/__init__.pyc | Bin 0 -> 239 bytes
amp/descriptor/__pycache__/__init__.cpython-35.pyc | Bin 0 -> 226 bytes
amp/descriptor/__pycache__/analysis.cpython-35.pyc | Bin 0 -> 3762 bytes
amp/descriptor/__pycache__/cutoffs.cpython-35.pyc | Bin 0 -> 4656 bytes
amp/descriptor/__pycache__/gaussian.cpython-35.pyc | Bin 0 -> 37437 bytes
amp/descriptor/__pycache__/zernike.cpython-35.pyc | Bin 0 -> 28254 bytes
amp/descriptor/analysis.pyc | Bin 0 -> 4031 bytes
amp/descriptor/bispectrum.pyc | Bin 0 -> 20783 bytes
amp/descriptor/cutoffs.mod | Bin 0 -> 437 bytes
amp/descriptor/cutoffs.o | Bin 0 -> 3312 bytes
amp/descriptor/cutoffs.pyc | Bin 0 -> 5398 bytes
amp/descriptor/gaussian.pyc | Bin 0 -> 37666 bytes
amp/descriptor/zernike.pyc | Bin 0 -> 28776 bytes
amp/fmodules.cpython-35m-x86_64-linux-gnu.so | Bin 0 -> 874680 bytes
amp/fmodules.so | Bin 0 -> 884640 bytes
amp/model/__init__.pyc | Bin 0 -> 33284 bytes
amp/model/__pycache__/__init__.cpython-35.pyc | Bin 0 -> 33191 bytes
amp/model/__pycache__/__main__.cpython-35.pyc | Bin 0 -> 2758 bytes
amp/model/__pycache__/neuralnetwork.cpython-35.pyc | Bin 0 -> 35734 bytes
amp/model/__pycache__/tflow.cpython-35.pyc | Bin 0 -> 38683 bytes
amp/model/neuralnetwork.mod | Bin 0 -> 1777 bytes
amp/model/neuralnetwork.o | Bin 0 -> 292704 bytes
amp/model/neuralnetwork.pyc | Bin 0 -> 38077 bytes
amp/model/tflow.pyc | Bin 0 -> 40737 bytes
amp/neuralnetwork.mod | Bin 0 -> 1777 bytes
amp/regression/__init__.pyc | Bin 0 -> 4098 bytes
amp/regression/__pycache__/__init__.cpython-35.pyc | Bin 0 -> 3708 bytes
amp/stats/__init__.pyc | Bin 0 -> 147 bytes
amp/stats/__pycache__/__init__.cpython-35.pyc | Bin 0 -> 143 bytes
amp/stats/bootstrap.pyc | Bin 0 -> 15288 bytes
amp/utilities.py | 2 +-
amp/utilities.pyc | Bin 0 -> 41164 bytes
docs/conf.py | 4 ++--
docs/index.rst | 2 +-
docs/releasenotes.rst | 12 +++++++-----
.../__pycache__/force_call_test.cpython-35.pyc | Bin 0 -> 9429 bytes
.../__pycache__/force_call_test_tflow.cpython-35.pyc | Bin 0 -> 10603 bytes
.../__pycache__/train_test.cpython-35.pyc | Bin 0 -> 12911 bytes
.../CuOPd_test/gaussian_neural_test/force_call_test.py | 12 ++++++++++--
.../gaussian_neural_test/force_call_test.pyc | Bin 0 -> 9196 bytes
.../gaussian_neural_test/force_call_test_tflow.py | 10 +++++-----
.../gaussian_neural_test/force_call_test_tflow.pyc | Bin 0 -> 10490 bytes
tests/CuOPd_test/gaussian_neural_test/train_test.py | 11 ++++++++++-
tests/CuOPd_test/gaussian_neural_test/train_test.pyc | Bin 0 -> 12723 bytes
tests/__pycache__/test_NN_nodeplot.cpython-35.pyc | Bin 0 -> 2890 bytes
tests/__pycache__/test_gaussian_neural.cpython-35.pyc | Bin 0 -> 2548 bytes
tests/__pycache__/test_gaussian_tflow.cpython-35.pyc | Bin 0 -> 3023 bytes
.../__pycache__/gaussian_test.cpython-35.pyc | Bin 0 -> 2908 bytes
.../__pycache__/zernike_test.cpython-35.pyc | Bin 0 -> 2422 bytes
.../__pycache__/force_call_test.cpython-35.pyc | Bin 0 -> 15903 bytes
.../__pycache__/train_test.cpython-35.pyc | Bin 0 -> 16360 bytes
.../gaussian_neural_test/force_call_test.py | 11 ++++-------
.../gaussian_neural_test/force_call_test.pyc | Bin 0 -> 14200 bytes
.../gaussian_neural_test/train_test.py | 4 ++++
.../gaussian_neural_test/train_test.pyc | Bin 0 -> 15166 bytes
tests/consistency_test/gaussian_test.py | 8 +++++---
tests/consistency_test/gaussian_test.pyc | Bin 0 -> 3247 bytes
tests/consistency_test/zernike_test.py | 6 ++++--
tests/consistency_test/zernike_test.pyc | Bin 0 -> 2790 bytes
.../__pycache__/displaced_atom_test.cpython-35.pyc | Bin 0 -> 3008 bytes
tests/misc_test/__pycache__/fpplot_test.cpython-35.pyc | Bin 0 -> 2524 bytes
.../__pycache__/numeric_analytic_test.cpython-35.pyc | Bin 0 -> 4174 bytes
.../__pycache__/rotated_atoms_test.cpython-35.pyc | Bin 0 -> 2479 bytes
tests/misc_test/displaced_atom_test.py | 1 +
tests/misc_test/displaced_atom_test.pyc | Bin 0 -> 3381 bytes
tests/misc_test/fpplot_test.py | 1 +
tests/misc_test/fpplot_test.pyc | Bin 0 -> 2965 bytes
tests/misc_test/numeric_analytic_test.py | 1 +
tests/misc_test/numeric_analytic_test.pyc | Bin 0 -> 4688 bytes
tests/misc_test/rotated_atoms_test.py | 1 +
tests/misc_test/rotated_atoms_test.pyc | Bin 0 -> 2883 bytes
tests/test_NN_nodeplot.py | 1 +
tests/test_NN_nodeplot.pyc | Bin 0 -> 3440 bytes
tests/test_gaussian_neural.py | 1 +
tests/test_gaussian_neural.pyc | Bin 0 -> 2954 bytes
tests/test_gaussian_tflow.py | 5 +++--
tests/test_gaussian_tflow.pyc | Bin 0 -> 3529 bytes
84 files changed, 63 insertions(+), 38 deletions(-)
diff --git a/.gitignore b/.gitignore
deleted file mode 100644
index e7dda0d..0000000
--- a/.gitignore
+++ /dev/null
@@ -1,6 +0,0 @@
-*.pyc
-*.so
-*.mod
-*.o
-*.py~
-*.py.swp
diff --git a/amp/__init__.py b/amp/__init__.py
index 96306c4..6c24767 100644
--- a/amp/__init__.py
+++ b/amp/__init__.py
@@ -33,7 +33,7 @@ else:
'with f2py as described in the README. '
'Correct version is %i.' % fmodules_version)
-_ampversion = '(development)'
+_ampversion = '0.6'
class Amp(Calculator, object):
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diff --git a/amp/regression/__init__.pyc b/amp/regression/__init__.pyc
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index 0000000..aa32e76
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diff --git a/amp/regression/__pycache__/__init__.cpython-35.pyc b/amp/regression/__pycache__/__init__.cpython-35.pyc
new file mode 100644
index 0000000..1ca13f0
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diff --git a/amp/stats/__init__.pyc b/amp/stats/__init__.pyc
new file mode 100644
index 0000000..110eba9
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diff --git a/amp/stats/__pycache__/__init__.cpython-35.pyc b/amp/stats/__pycache__/__init__.cpython-35.pyc
new file mode 100644
index 0000000..487381a
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diff --git a/amp/stats/bootstrap.pyc b/amp/stats/bootstrap.pyc
new file mode 100644
index 0000000..741ed15
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diff --git a/amp/utilities.py b/amp/utilities.py
index 1742250..63b0974 100644
--- a/amp/utilities.py
+++ b/amp/utilities.py
@@ -442,11 +442,11 @@ class Data:
active = 0 # count of processes actively calculating
log(' Parallel calculations starting...', tic='parallel')
+ active = n_pids # currently active workers
while True:
message = server.recv_pyobj()
if message['subject'] == '<purpose>':
server.send_pyobj(self.calc.parallel_command)
- active += 1
elif message['subject'] == '<request>':
request = message['data'] # Variable name.
if request == 'images':
diff --git a/amp/utilities.pyc b/amp/utilities.pyc
new file mode 100644
index 0000000..381a074
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diff --git a/docs/conf.py b/docs/conf.py
index 62f2656..7601977 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -62,9 +62,9 @@ copyright = u'2015--current, Andrew A. Peterson, Alireza Khorshidi'
# built documents.
#
# The short X.Y version.
-version = 'dev'
+version = '0.6'
# The full version, including alpha/beta/rc tags.
-release = 'development version'
+release = '0.6'
# The language for content autogenerated by Sphinx. Refer to documentation
# for a list of supported languages.
diff --git a/docs/index.rst b/docs/index.rst
index cee59ba..7019698 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -9,7 +9,7 @@ Amp: Atomistic Machine-learning Package
Amp is an open-source package designed to easily bring machine-learning to atomistic calculations.
This project is being developed at Brown University in the School of Engineering, primarily by **Andrew Peterson** and **Alireza Khorshidi**, and is released under the GNU General Public License.
-The latest stable release of Amp is version 0.5, released on February 24, 2017; see the :ref:`ReleaseNotes` page for a download link.
+The latest stable release of Amp is version 0.6, released on July 31, 2017; see the :ref:`ReleaseNotes` page for a download link.
Please see the project's `git repository <https://bitbucket.org/andrewpeterson/amp>`_ for the latest development version or a place to report an issue.
You can read about Amp in the below paper; if you find this project useful, we would appreciate if you cite this work:
diff --git a/docs/releasenotes.rst b/docs/releasenotes.rst
index 73aa941..83d1cb4 100644
--- a/docs/releasenotes.rst
+++ b/docs/releasenotes.rst
@@ -3,17 +3,19 @@
Release notes
=============
-Development version
--------------------
-
-(Significant changes since the last release are itemized here.)
+0.6
+---
+Release date: July 31, 2017
+* Python 3 compatibility. Following the release of python3-compatible ASE, we decided to jump on the wagon ourselves. The code should still work fine in python 2.7. (The exception is the tensorflow module, which still only lives inside python 2, unfortunately.)
* A community page has been added with resources such as the new mailing list and issue tracker.
* The default convergence parameters have been changed to energy-only training; force-training can be added by the user via the loss function.
+ This makes convergence easier for new users.
* Convergence plots show maximum residuals as well as root mean-squared error.
* Parameters to make the Gaussian feature vectors are now output to the log file.
* The helper function :func:`~amp.descriptor.gaussian.make_symmetry_functions` has been added to more easily customize Gaussian fingerprint parameters.
-* Amp has been ported to Python 3. The only module that is not yet ported is TensorFlow.
+
+Permanently available at https://doi.org/10.5281/zenodo.836788
0.5
---
diff --git a/tests/CuOPd_test/gaussian_neural_test/__pycache__/force_call_test.cpython-35.pyc b/tests/CuOPd_test/gaussian_neural_test/__pycache__/force_call_test.cpython-35.pyc
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index 0000000..3aed4de
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diff --git a/tests/CuOPd_test/gaussian_neural_test/__pycache__/force_call_test_tflow.cpython-35.pyc b/tests/CuOPd_test/gaussian_neural_test/__pycache__/force_call_test_tflow.cpython-35.pyc
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index 0000000..4cbc068
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diff --git a/tests/CuOPd_test/gaussian_neural_test/__pycache__/train_test.cpython-35.pyc b/tests/CuOPd_test/gaussian_neural_test/__pycache__/train_test.cpython-35.pyc
new file mode 100644
index 0000000..38760e5
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diff --git a/tests/CuOPd_test/gaussian_neural_test/force_call_test.py b/tests/CuOPd_test/gaussian_neural_test/force_call_test.py
index 1317cd3..1c3f866 100644
--- a/tests/CuOPd_test/gaussian_neural_test/force_call_test.py
+++ b/tests/CuOPd_test/gaussian_neural_test/force_call_test.py
@@ -13,10 +13,14 @@ from amp import Amp
from amp.descriptor.gaussian import Gaussian
from amp.model.neuralnetwork import NeuralNetwork
-# The test function for non-periodic systems
def non_periodic_test():
+ """Gaussian/Neural non-periodic standard.
+
+ Checks that the answer matches that expected from previous Mathematica
+ calculations.
+ """
# Making the list of non-periodic images
images = [Atoms(symbols='PdOPd2',
@@ -193,8 +197,12 @@ def non_periodic_test():
'is wrong!' % (direction, index, image_no + 1)
-# The test function for periodic systems
def periodic_test():
+ """Gaussian/Neural periodic standard.
+
+ Checks that the answer matches that expected from previous Mathematica
+ calculations.
+ """
# Making the list of periodic images
images = [Atoms(symbols='PdOPd',
diff --git a/tests/CuOPd_test/gaussian_neural_test/force_call_test.pyc b/tests/CuOPd_test/gaussian_neural_test/force_call_test.pyc
new file mode 100644
index 0000000..ec5b321
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diff --git a/tests/CuOPd_test/gaussian_neural_test/force_call_test_tflow.py b/tests/CuOPd_test/gaussian_neural_test/force_call_test_tflow.py
index b77006f..3e40443 100644
--- a/tests/CuOPd_test/gaussian_neural_test/force_call_test_tflow.py
+++ b/tests/CuOPd_test/gaussian_neural_test/force_call_test_tflow.py
@@ -15,7 +15,7 @@ from amp import Amp
from amp.descriptor.gaussian import Gaussian
-def perform_test():
+def check_perform():
"""Determines whether or not to perform the test.
This should only perform the test if the python version is 2.x
and tensorflow is installed. If returns False (meaning don't
@@ -30,8 +30,8 @@ def perform_test():
def non_periodic_test():
- """The test function for non-periodic systems."""
- perform, reason = perform_test()
+ """Gaussian/tflowNeural non-periodic."""
+ perform, reason = check_perform()
if not perform:
print('Skipping this test because {}'.format(reason))
return
@@ -217,8 +217,8 @@ def non_periodic_test():
def periodic_test():
- """The test function for periodic systems."""
- perform, reason = perform_test()
+ """Gaussian/tflowNeural periodic."""
+ perform, reason = check_perform()
if not perform:
print('Skipping this test because {}'.format(reason))
return
diff --git a/tests/CuOPd_test/gaussian_neural_test/force_call_test_tflow.pyc b/tests/CuOPd_test/gaussian_neural_test/force_call_test_tflow.pyc
new file mode 100644
index 0000000..933ca82
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diff --git a/tests/CuOPd_test/gaussian_neural_test/train_test.py b/tests/CuOPd_test/gaussian_neural_test/train_test.py
index f762c38..a89800c 100644
--- a/tests/CuOPd_test/gaussian_neural_test/train_test.py
+++ b/tests/CuOPd_test/gaussian_neural_test/train_test.py
@@ -36,8 +36,12 @@ regressor = Regressor(optimizer='BFGS')
def non_periodic_0th_bfgs_step_test():
+ """Gaussian/Neural training non-periodic standard test.
+
+ Compares results to that expected from separate mathematica
+ calculations.
+ """
- # Making the list of periodic image
images = [Atoms(symbols='PdOPd2',
pbc=np.array([False, False, False], dtype=bool),
@@ -323,6 +327,11 @@ def non_periodic_0th_bfgs_step_test():
# The test function for periodic systems and first BFGS step
def periodic_0th_bfgs_step_test():
+ """Gaussian/Neural training periodic standard test.
+
+ Compares results to that expected from separate mathematica
+ calculations.
+ """
# Making the list of images
diff --git a/tests/CuOPd_test/gaussian_neural_test/train_test.pyc b/tests/CuOPd_test/gaussian_neural_test/train_test.pyc
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diff --git a/tests/consistency_test/__pycache__/zernike_test.cpython-35.pyc b/tests/consistency_test/__pycache__/zernike_test.cpython-35.pyc
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index 0000000..dc415dd
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diff --git a/tests/consistency_test/gaussian_neural_test/__pycache__/force_call_test.cpython-35.pyc b/tests/consistency_test/gaussian_neural_test/__pycache__/force_call_test.cpython-35.pyc
new file mode 100644
index 0000000..bdbec94
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diff --git a/tests/consistency_test/gaussian_neural_test/__pycache__/train_test.cpython-35.pyc b/tests/consistency_test/gaussian_neural_test/__pycache__/train_test.cpython-35.pyc
new file mode 100644
index 0000000..195ae9f
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diff --git a/tests/consistency_test/gaussian_neural_test/force_call_test.py b/tests/consistency_test/gaussian_neural_test/force_call_test.py
index d514527..331c10c 100644
--- a/tests/consistency_test/gaussian_neural_test/force_call_test.py
+++ b/tests/consistency_test/gaussian_neural_test/force_call_test.py
@@ -5,17 +5,12 @@ fortran modules, and check consistency between them.
"""
-#
-
import numpy as np
from ase import Atoms
from amp import Amp
from amp.descriptor.gaussian import Gaussian
from amp.model.neuralnetwork import NeuralNetwork
-#
-# Making the list of images
-
def make_images():
"""Makes test images."""
@@ -503,11 +498,13 @@ scalings = {"O": {"intercept": 4.2468934359280288,
"Pd": {"intercept": 4.2468934359280288,
"slope": 3.1965614888424687}}
-#
-# Testing pure-python and fortran versions of gaussian-neural force call
def test():
+ """Guassian/Neural force call.
+
+ Checks consistency of pure-python and fortran versions.
+ """
images = make_images()
diff --git a/tests/consistency_test/gaussian_neural_test/force_call_test.pyc b/tests/consistency_test/gaussian_neural_test/force_call_test.pyc
new file mode 100644
index 0000000..01931c4
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diff --git a/tests/consistency_test/gaussian_neural_test/train_test.py b/tests/consistency_test/gaussian_neural_test/train_test.py
index f846130..6725eeb 100644
--- a/tests/consistency_test/gaussian_neural_test/train_test.py
+++ b/tests/consistency_test/gaussian_neural_test/train_test.py
@@ -530,6 +530,10 @@ scalings = {"O": {"intercept": 4.2468934359280288,
# number of processes and different number of images
def test():
+ """Guassian/Neural training.
+
+ Checks consistency of pure-python and fortran versions.
+ """
images = make_images()
diff --git a/tests/consistency_test/gaussian_neural_test/train_test.pyc b/tests/consistency_test/gaussian_neural_test/train_test.pyc
new file mode 100644
index 0000000..1b35b81
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diff --git a/tests/consistency_test/gaussian_test.py b/tests/consistency_test/gaussian_test.py
index bc5a926..e4f8cdb 100644
--- a/tests/consistency_test/gaussian_test.py
+++ b/tests/consistency_test/gaussian_test.py
@@ -66,10 +66,12 @@ def make_images():
return images
-# Testing pure-python and fortran versions of Gaussian fingerprint on different
-# number of processes and different number of images
-
def test():
+ """Gaussian fingerprints consistency.
+
+ Tests that pure-python and fortran, plus different number of cores
+ give same results.
+ """
images = make_images()
images = hash_images(images, ordered=True)
diff --git a/tests/consistency_test/gaussian_test.pyc b/tests/consistency_test/gaussian_test.pyc
new file mode 100644
index 0000000..1da4aac
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diff --git a/tests/consistency_test/zernike_test.py b/tests/consistency_test/zernike_test.py
index d9fbeee..e27d6e4 100644
--- a/tests/consistency_test/zernike_test.py
+++ b/tests/consistency_test/zernike_test.py
@@ -31,8 +31,10 @@ def make_images():
def test():
- """Testing pure-python and fortran versions of Zernike fingerprint on
- different number of processes and different number of images.
+ """Zernike fingerprints consistency.
+
+ Tests that pure-python and fortran, plus different number of cores
+ give same results.
"""
images = make_images()
diff --git a/tests/consistency_test/zernike_test.pyc b/tests/consistency_test/zernike_test.pyc
new file mode 100644
index 0000000..de2d85b
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diff --git a/tests/misc_test/__pycache__/displaced_atom_test.cpython-35.pyc b/tests/misc_test/__pycache__/displaced_atom_test.cpython-35.pyc
new file mode 100644
index 0000000..3142511
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diff --git a/tests/misc_test/__pycache__/fpplot_test.cpython-35.pyc b/tests/misc_test/__pycache__/fpplot_test.cpython-35.pyc
new file mode 100644
index 0000000..ca539a6
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diff --git a/tests/misc_test/__pycache__/numeric_analytic_test.cpython-35.pyc b/tests/misc_test/__pycache__/numeric_analytic_test.cpython-35.pyc
new file mode 100644
index 0000000..b4214e6
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diff --git a/tests/misc_test/__pycache__/rotated_atoms_test.cpython-35.pyc b/tests/misc_test/__pycache__/rotated_atoms_test.cpython-35.pyc
new file mode 100644
index 0000000..dcd8be3
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diff --git a/tests/misc_test/displaced_atom_test.py b/tests/misc_test/displaced_atom_test.py
index b23aab8..0f508de 100644
--- a/tests/misc_test/displaced_atom_test.py
+++ b/tests/misc_test/displaced_atom_test.py
@@ -18,6 +18,7 @@ from amp.model.neuralnetwork import NeuralNetwork
def test():
+ """Displaced atom test."""
###########################################################################
# Parameters
diff --git a/tests/misc_test/displaced_atom_test.pyc b/tests/misc_test/displaced_atom_test.pyc
new file mode 100644
index 0000000..8247c22
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diff --git a/tests/misc_test/fpplot_test.py b/tests/misc_test/fpplot_test.py
index d6fd919..b923583 100644
--- a/tests/misc_test/fpplot_test.py
+++ b/tests/misc_test/fpplot_test.py
@@ -43,6 +43,7 @@ def generate_data(count, filename='training.traj'):
def test():
+ "FingerprintPlot test."""
generate_data(2, filename='fpplot-training.traj')
calc = Amp(descriptor=Gaussian(),
diff --git a/tests/misc_test/fpplot_test.pyc b/tests/misc_test/fpplot_test.pyc
new file mode 100644
index 0000000..8ca8936
Binary files /dev/null and b/tests/misc_test/fpplot_test.pyc differ
diff --git a/tests/misc_test/numeric_analytic_test.py b/tests/misc_test/numeric_analytic_test.py
index 009762c..9971b70 100644
--- a/tests/misc_test/numeric_analytic_test.py
+++ b/tests/misc_test/numeric_analytic_test.py
@@ -43,6 +43,7 @@ def generate_data(count):
def test():
+ """Gaussian/Neural numeric-analytic consistency."""
images = generate_data(2)
regressor = Regressor(optimizer='BFGS')
diff --git a/tests/misc_test/numeric_analytic_test.pyc b/tests/misc_test/numeric_analytic_test.pyc
new file mode 100644
index 0000000..943e548
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diff --git a/tests/misc_test/rotated_atoms_test.py b/tests/misc_test/rotated_atoms_test.py
index 5e0e88e..906fc8d 100644
--- a/tests/misc_test/rotated_atoms_test.py
+++ b/tests/misc_test/rotated_atoms_test.py
@@ -32,6 +32,7 @@ def rotate_atom(x, y, z, phi, theta, psi):
def test():
+ """Rotational/translational invariance."""
for descriptor in [Gaussian(fortran=False), ]:
diff --git a/tests/misc_test/rotated_atoms_test.pyc b/tests/misc_test/rotated_atoms_test.pyc
new file mode 100644
index 0000000..1262efd
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diff --git a/tests/test_NN_nodeplot.py b/tests/test_NN_nodeplot.py
index eb1b36f..d16b087 100644
--- a/tests/test_NN_nodeplot.py
+++ b/tests/test_NN_nodeplot.py
@@ -72,6 +72,7 @@ def train_data(images, setup_only=False):
def test_nodeplot():
+ """Nodeplot creation test."""
images = generate_data(2)
calc = train_data(images, setup_only=True)
nodeplot = NodePlot(calc)
diff --git a/tests/test_NN_nodeplot.pyc b/tests/test_NN_nodeplot.pyc
new file mode 100644
index 0000000..6bdd190
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diff --git a/tests/test_gaussian_neural.py b/tests/test_gaussian_neural.py
index 389bdf9..ae72ac5 100644
--- a/tests/test_gaussian_neural.py
+++ b/tests/test_gaussian_neural.py
@@ -41,6 +41,7 @@ def generate_data(count):
def train_test():
+ """Gaussian/Neural train test."""
label = 'train_test/calc'
train_images = generate_data(2)
diff --git a/tests/test_gaussian_neural.pyc b/tests/test_gaussian_neural.pyc
new file mode 100644
index 0000000..92653ca
Binary files /dev/null and b/tests/test_gaussian_neural.pyc differ
diff --git a/tests/test_gaussian_tflow.py b/tests/test_gaussian_tflow.py
index 12b5c5f..69f2382 100644
--- a/tests/test_gaussian_tflow.py
+++ b/tests/test_gaussian_tflow.py
@@ -16,7 +16,7 @@ from amp import Amp
from amp.descriptor.gaussian import Gaussian
-def perform_test():
+def check_perform():
"""Determines whether or not to perform the test.
This should only perform the test if the python version is 2.x
and tensorflow is installed. If returns False (meaning don't
@@ -54,7 +54,8 @@ def generate_data(count):
def train_test():
- perform, reason = perform_test()
+ """Gaussian/tflow train test."""
+ perform, reason = check_perform()
if not perform:
print('Skipping this test because {}.'.format(reason))
return
diff --git a/tests/test_gaussian_tflow.pyc b/tests/test_gaussian_tflow.pyc
new file mode 100644
index 0000000..7c08c25
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