Release 1.0.1

CHANGELOG.rst

@@ -1,6 +1,11 @@
 Changelog
 =========
 
+Release 1.0.1
+-------------
+
+- Various bugfixes and improvements
+
 Release 1.0.0
 -------------
 

CMakeLists.txt

@@ -2,7 +2,7 @@ cmake_minimum_required(VERSION 3.9)
 
 # Setup the Scine Project
 project(Serenity
-  VERSION 1.0.0
+  VERSION 1.0.1
   DESCRIPTION "SCINE Serenity Wrapper."
 )
 

README.rst

@@ -83,11 +83,11 @@ A minimal workflow could look like this::
 How to Cite
 -----------
 
-When publishing results obtained with SCINE we kindly ask you to cite the
-appropriate references, e.g. the one for ReaDuct.
-This wrapper does not have its own reference; it should also not be mistaken
-for the actual Serenity code it wraps.
+When publishing results obtained with the SCINE Serenity wrapper, please cite the corresponding
+release as archived on `Zenodo <https://doi.org/10.5281/zenodo.6695038>`_ (DOI
+10.5281/zenodo.6695038; please use the DOI of the respective release).
 
+This wrapper should also not be mistaken for the actual Serenity code it wraps.
 For the latter code and its citations, we refer you to the original
 Serenity repository. There you will find the references of the actual methods
 used. They are listed in the `README.md <https://github.com/qcserenity/serenity/blob/master/README.md>`_.

conanfile.py

@@ -3,7 +3,7 @@
 
 class ScineSerenityConan(ScineConan):
     name = "scine_serenity_wrapper"
-    version = "1.0.0"
+    version = "1.0.1"
     url = "https://github.com/qcscine/serenity_wrapper"
     description = """A wrapper around Serenity (https://github.com/qcserenity/serenity),
 it exports DFT, HF and other quantum chemistry capabilities into the SCINE tool
@@ -29,5 +29,5 @@ class ScineSerenityConan(ScineConan):
         "dev/cmake/*", "src/*", "CMakeLists.txt", "README.rst", "LICENSE.txt",
         "dev/conan/hook.cmake", "dev/conan/glue/*"
     ]
-    requires = ["scine_utilities/[>=5.0.0]", "serenity/1.4.0"]
+    requires = ["scine_utilities/6.0.0", "serenity/1.4.0"]
     cmake_name = "Serenity"

src/Serenity/Python/setup.py

@@ -25,7 +25,6 @@ def __len__(self):
     author_email="scine@phys.chem.ethz.ch",
     description="A wrapper for Serenity",
     long_description=long_description,
-    long_description_content_type="text/markdown",
     url="https://www.scine.ethz.ch",
     packages=["scine_serenity_wrapper"],
     package_data={"scine_serenity_wrapper": ['*.txt' @serenity_PY_DEPS@]},

src/Serenity/Serenity/Calculators/ScineSettings.cpp

@@ -36,7 +36,7 @@ ScineSettings::ScineSettings() : Settings("SerenityDFTSettings") {
   show_serenity_output.setDefaultValue(false);
   this->_fields.push_back("show_serenity_output", show_serenity_output);
 
-  // Generalized duplicates (higher in hierarchy than the serenity settings)
+  // Generalized duplicates (higher in hierarchy than the Serenity settings)
   IntDescriptor spin_multiplicity("The multiplicity.");
   spin_multiplicity.setDefaultValue(abs(defaults.spin) + 1);
   this->_fields.push_back(SettingsNames::spinMultiplicity, spin_multiplicity);
@@ -45,7 +45,7 @@ ScineSettings::ScineSettings() : Settings("SerenityDFTSettings") {
   molecular_charge.setDefaultValue(defaults.charge);
   this->_fields.push_back("molecular_charge", molecular_charge);
 
-  IntDescriptor scf_max_iterations("The maximum number of scf iterations.");
+  IntDescriptor scf_max_iterations("The maximum number of SCF iterations.");
   scf_max_iterations.setDefaultValue(defaults.scf.maxCycles);
   this->_fields.push_back(SettingsNames::maxScfIterations, scf_max_iterations);
 
@@ -93,23 +93,23 @@ ScineSettings::ScineSettings() : Settings("SerenityDFTSettings") {
   basis_auxJLabel.setDefaultValue(defaults.basis.auxJLabel);
   this->_fields.push_back("basis_auxJLabel", basis_auxJLabel);
 
-  StringDescriptor basis_auxCLabel("Basis set label for the auxiliary basis for corrlation treatments.");
+  StringDescriptor basis_auxCLabel("Basis set label for the auxiliary basis for correlation treatments.");
   basis_auxCLabel.setDefaultValue(defaults.basis.auxCLabel);
   this->_fields.push_back("basis_auxCLabel", basis_auxCLabel);
 
-  BoolDescriptor basis_makeSphericalBasis("Switch: use a spherical basis (or a cartesion one).");
+  BoolDescriptor basis_makeSphericalBasis("Switch: use a spherical basis (or a cartesian one).");
   basis_makeSphericalBasis.setDefaultValue(defaults.basis.makeSphericalBasis);
   this->_fields.push_back("basis_makeSphericalBasis", basis_makeSphericalBasis);
 
   DoubleDescriptor basis_integralThreshold("The threshold for prescreening in integral evaluations.");
   basis_integralThreshold.setDefaultValue(defaults.basis.integralThreshold);
   this->_fields.push_back("basis_integralThreshold", basis_integralThreshold);
 
-  StringDescriptor basis_basisLibPath("The path to the basis sets files.");
+  StringDescriptor basis_basisLibPath("The path to the basis set files.");
   basis_basisLibPath.setDefaultValue(defaults.basis.basisLibPath);
   this->_fields.push_back("basis_basisLibPath", basis_basisLibPath);
 
-  IntDescriptor basis_firstECP("The nuclear charge number of the first atom in the PSE to recieve ECPs.");
+  IntDescriptor basis_firstECP("The nuclear charge number of the first atom in the PSE to receive ECPs.");
   basis_firstECP.setDefaultValue(defaults.basis.firstECP);
   this->_fields.push_back("basis_firstECP", basis_firstECP);