Create slddb package

MANIFEST.in

@@ -0,0 +1,7 @@
+include AUTHORS.rst
+include CONTRIBUTING.rst
+include HISTORY.rst
+include LICENSE
+include README.rst
+
+recursive-include slddb/element_table/nabs_geant4_data *.npz

README.rst

@@ -1,7 +1,7 @@
 ========================================
 ORSO Scattering Length Density Data Base
 ========================================
-.. image:: https://raw.githubusercontent.com/reflectivity/slddb/master/flaskr/static/orso_db.png
+.. image:: https://raw.githubusercontent.com/reflectivity/slddb/master/slddb_server/static/orso_db.png
     :width: 15em
     :align: left
 

README_TESTING.rst

@@ -3,13 +3,13 @@ This is the development version for the SLD Database. To test on you local machi
 1. Install python3 packages for periodictable, flask, bokeh
 2. Set environment variables:
     - PYTHONPATH to directory of repository
-	- FLASK_APP = flaskr
+	- FLASK_APP = slddb_server
 3. Create database with "python3 create_database.py"
 3b Expand database by materials from Christy "python3 testdata_christy.py"
 4. Run "flask run" and visit http://127.0.0.1:5000/
 
 x. To setup initial authentication for ORSO users run:
-    $ python -m flaskr.authentication
+    $ python -m slddb_server.authentication
     To setup new users a valid SMTP server is required to send the activation emails.
     (Defaults to mailtrap fake server for testing.)
     To activate a real SMTP server set the following environment variables before starting the flask server:

create_database.py

@@ -1,9 +1,15 @@
-from orsopy import slddb
-from orsopy.slddb import __version__, dbconfig
+from pathlib import Path
+from slddb import dbconfig
+import slddb
+
 # for flask use database file in startup folder
-DB_FILE='slddb.db';dbconfig.DB_FILE=DB_FILE;slddb.DB_FILE=DB_FILE
-from orsopy.slddb import SLDDB
-from orsopy.slddb.dbconfig import DB_FILE
+DB_FILE = Path("instance", "slddb.db")
+DB_FILE.parent.mkdir(exist_ok=True)
+dbconfig.DB_FILE=DB_FILE
+slddb.DB_FILE=DB_FILE
+
+from slddb import SLDDB
+from slddb.dbconfig import DB_FILE
 import sqlite3
 
 if __name__=='__main__':

enter_data_christy.py

@@ -1,13 +1,17 @@
 """
 Material Data from Christy Kinane's table for testing database.
 """
+from pathlib import Path
 
-from orsopy import slddb
-from orsopy.slddb import __version__, dbconfig
-# for flask use database file in startup folder
-DB_FILE='slddb.db';dbconfig.DB_FILE=DB_FILE;slddb.DB_FILE=DB_FILE
-from orsopy.slddb import SLDDB
-from orsopy.slddb.dbconfig import DB_FILE
+import slddb
+from slddb import dbconfig
+# for flask use database file in instance folder
+DB_FILE = Path('instance') / 'slddb.db'
+dbconfig.DB_FILE = DB_FILE
+slddb.DB_FILE = DB_FILE
+
+from slddb import SLDDB
+from slddb.dbconfig import DB_FILE
 
 data=[   ['Si', 2.33, 0.0],
          ['Ag', 10.49, 0.0],

pyproject.toml

@@ -0,0 +1,57 @@
+[build-system]
+requires = ["setuptools>=61.0"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "slddb"
+version = "0.1.0"
+authors = [
+    {name = "Artur Glavic", email = "artur.glavic@psi.ch"},
+]
+description = "Scattering Length Density Database"
+readme = "README.rst"
+requires-python = ">=3.8"
+license = "MIT"
+license-files = ["LICENSE"]
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "Operating System :: OS Independent",
+    "Topic :: Scientific/Engineering :: Physics",
+]
+dependencies = [
+    "periodictable",
+    "numpy",
+    "scipy",
+]
+
+[project.optional-dependencies]
+test = [
+    "pytest",
+    "pytest-cov",
+]
+server = [
+    "flask",
+    "flask-login",
+    "flask-sqlalchemy",
+    "flask-mail",
+    "cryptography",
+    "matplotlib",
+    "refnx",
+    "pycifrw"
+]
+dev = [
+    "black",
+    "isort",
+    "flake8",
+]
+
+[project.urls]
+"Homepage" = "https://github.com/reflectivity/slddb"
+"Bug Tracker" = "https://github.com/reflectivity/slddb/issues"
+
+[tool.setuptools]
+packages = ["slddb", "slddb-server"]
+
+[tool.setuptools_scm]
+# This enables automatic version numbering from Git tags
+write_to = "slddb/_version.py"