From a9598687ee62205224e5754c985f69946cce4e78 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Wed, 22 Jan 2020 10:16:49 +0800 Subject: [PATCH 1/3] fix bug of test data --- source/train/test.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/source/train/test.py b/source/train/test.py index 29b66932dd..ce725d4002 100755 --- a/source/train/test.py +++ b/source/train/test.py @@ -6,7 +6,6 @@ import argparse import numpy as np -from deepmd.Data import DataSets from deepmd.Data import DeepmdData from deepmd import DeepEval from deepmd import DeepPot @@ -35,13 +34,15 @@ def test_ener (args) : if args.rand_seed is not None : np.random.seed(args.rand_seed % (2**32)) - data = DataSets (args.system, args.set_prefix, shuffle_test = args.shuffle_test) + dp = DeepPot(args.model) + data = DeepmdData(args.system, args.set_prefix, shuffle_test = args.shuffle_test, type_map = dp.get_type_map()) + test_data = data.get_test () numb_test = args.numb_test natoms = len(test_data["type"][0]) nframes = test_data["box"].shape[0] numb_test = min(nframes, numb_test) - dp = DeepPot(args.model) + coord = test_data["coord"][:numb_test].reshape([numb_test, -1]) box = test_data["box"][:numb_test] atype = test_data["type"][0] From 3af58b63491f4b0c6ad6ca117a60cf03f6c29b83 Mon Sep 17 00:00:00 2001 From: Han Wang Date: Wed, 22 Jan 2020 15:31:03 +0800 Subject: [PATCH 2/3] add setup requirements --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 50ccafa849..8c6a335ad4 100644 --- a/setup.py +++ b/setup.py @@ -20,7 +20,7 @@ tf_install_dir = imp.find_module('tensorflow', [site_packages_path])[1] install_requires=['numpy', 'scipy'] -setup_requires=['setuptools_scm'] +setup_requires=['setuptools_scm', 'scikit-build', 'cmake'] # add cmake as a build requirement if cmake>3.0 is not installed try: From a2ac409ca9e0f5f1a936b237b6375576bcfca273 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 22 Jan 2020 10:26:10 -0500 Subject: [PATCH 3/3] comment upgrading of pip --- .travis.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index 019256c993..4db9e48dd4 100644 --- a/.travis.yml +++ b/.travis.yml @@ -90,7 +90,7 @@ jobs: after_success: - if [[ $TRAVIS_TAG ]]; then python -m twine upload wheelhouse/*; python -m twine upload dist/*.tar.gz; fi before_install: - - pip install --upgrade pip + #- pip install --upgrade pip - pip install --upgrade setuptools - pip install tensorflow==$TENSORFLOW_VERSION install: