Add 3D structures downloaded from NIST to unit test set (#146)

2cc64cb7 · Gao, Xiang · GitHub · 91cec854 · 2cc64cb7 · 2cc64cb7
Unverified Commit 2cc64cb7 authored Dec 12, 2018 by Gao, Xiang Committed by GitHub Dec 12, 2018
18 changed files
--- a/tests/test_data/92
+++ b/tests/test_data/92
--- a/tests/test_data/93
+++ b/tests/test_data/93
--- a/tests/test_data/94
+++ b/tests/test_data/94
--- a/tests/test_data/95
+++ b/tests/test_data/95
--- a/tests/test_data/96
+++ b/tests/test_data/96
--- a/tests/test_data/10
+++ b/tests/test_data/10
--- a/tests/test_data/inputtrain.ipt
+++ b/tests/test_data/inputtrain.ipt
--- a/tests/test_data/inputtrain.yaml
+++ b/tests/test_data/inputtrain.yaml
--- a/tests/test_data/rHCNO-5.2R_16-3.5A_a4-8.params
+++ b/tests/test_data/rHCNO-5.2R_16-3.5A_a4-8.params
--- a/tests/test_data/sae_linfit.dat
+++ b/tests/test_data/sae_linfit.dat
--- a/tests/test_energies.py
+++ b/tests/test_energies.py
--- a/tests/test_ensemble.py
+++ b/tests/test_ensemble.py
--- a/tests/test_forces.py
+++ b/tests/test_forces.py
--- a/tools/diverse_test_set/README.md
+++ b/tools/diverse_test_set/README.md
--- a/tools/diverse_test_set/nist.py
+++ b/tools/diverse_test_set/nist.py
--- a/tests/test_data/1
+++ b/tests/test_data/1
--- a/tools/generate-unit-test-expect.py
+++ b/tools/generate-unit-test-expect.py
--- a/tools/neurochem_calculator.py
+++ b/tools/neurochem_calculator.py