Merge pull request #132 from SCM-NV/templates

solved #131

setup.py

@@ -32,7 +32,7 @@ def readme():
               "qmflows.parsers",
               "qmflows.templates"],
     package_data={
-        "qmflows": ['data/templates/*json', 'data/dictionaries/*json']
+        "qmflows": ['data/dictionaries/*json']
     },
     classifiers=[
         'Intended Audience :: Science/Research',
@@ -42,7 +42,7 @@ def readme():
         'Topic :: Scientific/Engineering :: Chemistry'
     ],
     install_requires=['h5py', 'numpy', 'noodles==0.3.3', 'plams==1.4', 'pymonad',
-                      'pyparsing', 'filelock'],
+                      'pyparsing', 'pyyaml==5.1', 'filelock'],
     extras_require={
         'test': ['pytest', 'pytest-cov', 'pytest-mock', 'nbsphinx', 'pygraphviz'],
         'doc': ['sphinx', 'sphinx_rtd_theme', 'nbsphinx']

src/qmflows/__init__.py

@@ -5,7 +5,7 @@
 from .packages import (
     adf, cp2k, dftb, dirac, gamess, orca, run)
 
-from .templates import (freq, geometry, singlepoint, ts, get_template)
+from .templates import (freq, geometry, singlepoint, ts)
 from .settings import Settings
 from .examples import (
     example_ADF3FDE_Cystine, example_ADF3FDE_Dialanine, example_FDE_fragments,
@@ -16,5 +16,5 @@
     'adf', 'cp2k', 'dftb', 'dirac', 'gamess', 'orca', 'run',
     'example_ADF3FDE_Cystine', 'example_ADF3FDE_Dialanine', 'example_FDE_fragments',
     'example_H2O2_TS', 'example_freqs', 'example_generic_constraints',
-    'example_partial_geometry_opt', 'freq', 'geometry', 'singlepoint', 'ts', 'get_template',
+    'example_partial_geometry_opt', 'freq', 'geometry', 'singlepoint', 'ts',
     'find_first_job', 'select_max', 'select_min']

src/qmflows/templates/__init__.py

@@ -1,3 +1,3 @@
-from .templates import (freq, geometry, singlepoint, ts, get_template)
+from .templates import (freq, geometry, singlepoint, ts)
 
-__all__ = ['freq', 'geometry', 'singlepoint', 'ts', 'get_template']
+__all__ = ['freq', 'geometry', 'singlepoint', 'ts']