Merge branch 'release-0.1' into release

.github/ISSUE_TEMPLATE/bug_report.md

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+---
+name: Bug report
+about: Create a report to help us improve skprogs
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+**Describe the bug**
+<!-- A clear and concise description of what the bug is.-->
+
+**To Reproduce**
+<!-- Steps to reproduce the behaviour:
+
+1. minimal example of how to trigger the bug (include self-contained input file)
+2. which version of DFTB+ is used (downloaded, conda-forge or build from source),
+   if built from source include the git commit, the compiler and used libraries
+3. output showing the error
+
+All input and output files required to confirm your report. -->
+
+**Expected behaviour**
+<!-- A clear and concise description of what you expected to happen, instead of what occurred -->
+
+**Additional context**
+<!-- Add any other context about the problem here.-->

.github/ISSUE_TEMPLATE/feature_request.md

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+---
+name: Feature request
+about: Suggest an idea for the skprogs project
+title: ''
+labels: ''
+assignees: ''
+
+---
+
+**What is your suggested feature? Please describe.**
+<!-- A clear and concise description of your suggestion. -->
+
+**Is your feature request related to a problem? Please describe.**
+<!-- A clear and concise description of what the problem is. -->
+
+**Describe the solution you'd like**
+<!-- A clear and concise description of what you want to happen. -->
+
+**Describe alternatives you've considered**
+<!-- A clear and concise description of any alternative solutions or features you've considered. -->
+
+**Additional context**
+<!-- Add any other context about the feature request here. -->

.gitignore

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+*~
+*.o
+*.mod
+*.a
+*.bak
+*.sav
+*.pyc
+__pycache__
+*build/
+*_build/
+_gitmsg.saved.txt
+*.egg-info
+dist

AUTHORS.rst

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+*******
+Authors
+*******
+
+The following people (in alphabetic order by their family names) have
+contributed to this package :
+
+* Bálint Aradi (University of Bremen)
+
+* Tammo van der Heide (University of Bremen)
+
+* Ben Hourahine (University of Strathclyde, UK)
+
+* Ziyang Hu (Hong Kong Quantum AI Lab Limited, HKU)
+
+* Christof Köhler (University of Bremen)
+
+* Thomas Niehaus (University of Lyon, France)

CMakeLists.txt

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+cmake_minimum_required(VERSION 3.16)
+
+project(SkProgs VERSION 22.1 LANGUAGES Fortran)
+
+include(GNUInstallDirs)
+
+set(default_build_type "RelWithDebInfo")
+if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
+  message(STATUS "Build type: ${default_build_type} (default single-config)")
+  set(CMAKE_BUILD_TYPE "${default_build_type}" CACHE STRING "Build type" FORCE)
+  set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release" "RelWithDebInfo")
+elseif(CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
+  message(STATUS
+    "Build type: ${CMAKE_BUILD_TYPE} (manually selected single-config)")
+else()
+  message(STATUS "Build type: Multi-Config (build type selected at the build step)")
+endif()
+
+
+#################### External dependencies ####################
+
+find_package(Libxc QUIET)
+if (NOT Libxc_FOUND)
+  message(STATUS "Libxc: No CMake export file found, trying to find with pkg-config")
+  find_package(PkgConfig QUIET)
+  pkg_check_modules(pc_libxc REQUIRED libxc)
+  pkg_check_modules(pc_libxcf90 REQUIRED libxcf90)
+  add_library(Libxc::xc INTERFACE IMPORTED)
+  target_link_libraries(Libxc::xc INTERFACE ${pc_libxc_LINK_LIBRARIES})
+  target_include_directories(Libxc::xc INTERFACE ${pc_libxc_INCLUDE_DIRS})
+  add_library(Libxc::xcf90 INTERFACE IMPORTED)
+  target_link_libraries(Libxc::xcf90 INTERFACE ${pc_libxcf90_LINK_LIBRARIES})
+  target_include_directories(Libxc::xc INTERFACE ${pc_libxcf90_INCLUDE_DIRS})
+elseif(NOT TARGET Libxc::xcf90)
+  message(FATAL_ERROR "Libxc CMake export file found, but target Libxc::xcf90 is missing "
+    "(maybe Libxc was built without the -DENABLE_FORTRAN=True switch?")
+endif()
+
+find_package(Python3 COMPONENTS Interpreter REQUIRED)
+set(PYTHON_INTERPRETER "${Python3_EXECUTABLE}")
+set(PYTHON_VERSION_MAJOR_MINOR "${Python3_VERSION_MAJOR}.${Python3_VERSION_MINOR}")
+#################### Add source components ####################
+
+add_subdirectory(common/lib)
+add_subdirectory(slateratom)
+add_subdirectory(sktwocnt)
+add_subdirectory(sktools)
+
+#################### Extra install ####################
+
+configure_file(
+  ${CMAKE_CURRENT_SOURCE_DIR}/utils/export/skprogs-activate.sh.in
+  ${CMAKE_CURRENT_BINARY_DIR}/skprogs-activate.sh
+  @ONLY)
+
+install(
+  PROGRAMS "${CMAKE_CURRENT_BINARY_DIR}/skprogs-activate.sh"
+  DESTINATION "${CMAKE_INSTALL_BINDIR}/")
+

CONTRIBUTING.rst

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+****************************
+Contributing code to SkProgs
+****************************
+
+SkProgs is an open source project, and everyone is welcome to contribute
+improvements and extensions, provided they are willing to provide their changes
+under the same license as SkProgs itself.
+
+
+How to contribute
+=================
+
+The preferred method is to fork the project on `github
+<https://github.com/dftbplus/skprogs/>`_), make your changes and then create a
+pull request. Your changes should be based on the default branch. Before you
+start, please familiarise yourself with our developers guide
+`<http://dftbplus-develguide.readthedocs.io/en/latest/>`_ to understand our git
+workflow and style conventions.
+
+
+Attribution
+===========
+
+Every contributor is welcome to be listed in the `AUTHORS.rst` file. List
+yourself by including a change to `AUTHORS.rst` in your pull
+request. Contributors should be ordered alphabetically by their family name.
+
+
+Developer certificate of origin
+===============================
+
+When you contribute to the project, your contribution must align with the
+`Developer Certificate of Origin
+<https://developercertificate.org/>`_::
+
+    Developer Certificate of Origin
+    Version 1.1
+
+    Copyright (C) 2004, 2006 The Linux Foundation and its contributors.
+    1 Letterman Drive
+    Suite D4700
+    San Francisco, CA, 94129
+
+    Everyone is permitted to copy and distribute verbatim copies of this
+    license document, but changing it is not allowed.
+
+
+    Developer's Certificate of Origin 1.1
+
+    By making a contribution to this project, I certify that:
+
+    (a) The contribution was created in whole or in part by me and I
+        have the right to submit it under the open source license
+        indicated in the file; or
+
+    (b) The contribution is based upon previous work that, to the best
+        of my knowledge, is covered under an appropriate open source
+        license and I have the right under that license to submit that
+        work with modifications, whether created in whole or in part
+        by me, under the same open source license (unless I am
+        permitted to submit under a different license), as indicated
+        in the file; or
+
+    (c) The contribution was provided directly to me by some other
+        person who certified (a), (b) or (c) and I have not modified
+        it.
+
+    (d) I understand and agree that this project and the contribution
+        are public and that a record of the contribution (including all
+        personal information I submit with it, including my sign-off) is
+        maintained indefinitely and may be redistributed consistent with
+        this project or the open source license(s) involved.
+
+
+By issuing a pull request or contributing code in any other ways to the project,
+you explicitly declare that your contribution is in accordance with the
+Developer's Certificate of Origin as described above.
+
+Please, also make sure, that all of your git commits contain your real name and
+email address; pseudonyms and anonymous contributions unfortunately can not be
+accepted.