pip fixes

jvalegre · Jan 20, 2022 · 76fe38d · 76fe38d
1 parent 7931d85
commit 76fe38d
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diff --git a/Example_workflows/QCORR_workflows.ipynb b/Example_workflows/QCORR_workflows.ipynb
diff --git a/Installation instructions.txt b/Installation instructions.txt
@@ -6,4 +6,6 @@ Install OpenBabel
 conda install -c conda-forge openbabel
 
 Install AQME and its dependencies
+pip install AQME
+or
 python setup.py install
diff --git a/SUPPORT.md b/SUPPORT.md
@@ -1,21 +1,15 @@
 # Getting Support
 
-aqme offers the following support channels:
+AQME offers the following support channels:
 
 - For detailed questions (e.g., those requiring examples) send us an
-  [email](mailto:patonlab@colostate.edu?subject=[aqme])
+  [email](mailto:[email protected]?subject=[aqme]) or [email](mailto:svss@colostate.edu?subject=[aqme])
 - To report issues, use this repository's
-  [issue tracker](https://github.com/bobbypaton/aqme/issues/new)
-- You can also find us on [![Twitter][1.2]][1]
+  [issue tracker](https://github.com/jvalegre/aqme/issues/new)
 
 When reporting an issue, please include the following details:
 
 - A narrative description of what you are trying to accomplish.
 - The minimum code necessary to reproduce the issue.
 - The expected results of exercising that code.
 - The actual results received.
-
-You may also submit a failing test case as a pull request.
-
-[1.2]: http://i.imgur.com/wWzX9uB.png (twitter icon without padding)
-[1]: https://twitter.com/bobbyoaton
diff --git a/parameters_file_full.yaml b/parameters_file_full.yaml
diff --git a/parameters_new_subs_charged.yaml b/parameters_new_subs_charged.yaml
diff --git a/pyconfort_INPUT_substrate_scope.csv b/pyconfort_INPUT_substrate_scope.csv
diff --git a/requirements.txt b/requirements.txt
diff --git a/setup.py b/setup.py
@@ -11,7 +11,7 @@
   name='aqme',
   packages=find_packages(exclude=['tests']),
   package_data={'aqme': ['templates/*']},
-  version='1.0.0',
+  version='0.0',
   license='MIT',
   description='Automated Quantum Mechanical Environments',
   long_description='Automated Quantum Mechanical Environments',
@@ -20,7 +20,7 @@
   author_email='[email protected], [email protected]',
   keywords=['workflows','computational chemistry','conformational sampling','cheminformatics','quantum mechanics','DFT','automated'],
   url = 'https://github.com/jvalegre/aqme',
-  download_url = 'https://github.com/jvalegre/aqme/archive/refs/tags/1.0.0.tar.gz',
+  download_url = 'https://github.com/jvalegre/aqme/archive/refs/tags/0.0.tar.gz',
   classifiers=[
     'Development Status :: 3 - Alpha',      # Chose either "3 - Alpha", "4 - Beta" or "5 - Production/Stable" as the current state of your package
     'Intended Audience :: Developers',      # Define that your audience are developers

diff --git a/smi.smi b/smi.smi
diff --git a/submission_script_for_aqme.sh b/submission_script_for_aqme.sh