WIP: python packaging using setuptools.

fhh2626 · Feb 21, 2021 · 737014d · 737014d
1 parent 0578b76
commit 737014d
Show file tree

Hide file tree

Showing 53 changed files with 32 additions and 7 deletions.
diff --git a/BFEE2/__init__.py b/BFEE2/__init__.py
diff --git a/BFEE2/commonTools/__init__.py b/BFEE2/commonTools/__init__.py
diff --git a/commonTools/commonSlots.py → BFEE2/commonTools/commonSlots.py b/commonTools/commonSlots.py → BFEE2/commonTools/commonSlots.py
diff --git a/commonTools/fileParser.py → BFEE2/commonTools/fileParser.py b/commonTools/fileParser.py → BFEE2/commonTools/fileParser.py
diff --git a/commonTools/ploter.py → BFEE2/commonTools/ploter.py b/commonTools/ploter.py → BFEE2/commonTools/ploter.py
diff --git a/gui.py → BFEE2/gui.py b/gui.py → BFEE2/gui.py
@@ -6,8 +6,8 @@
 from PySide2.QtWidgets import QVBoxLayout, QHBoxLayout, QGridLayout, QLabel, QGroupBox, QLineEdit, QSplitter
 from PySide2.QtWidgets import QComboBox, QPushButton, QListWidget, QFileDialog, QCheckBox, QToolBar
 from PySide2.QtGui import QIcon, QFont
-import postTreatment, inputGenerator
-from commonTools import commonSlots, ploter, fileParser
+import BFEE2.postTreatment, BFEE2.inputGenerator
+from BFEE2.commonTools import commonSlots, ploter, fileParser
 
 VERSION = 'BFEEstimator v2.1alpha'
 

diff --git a/inputGenerator.py → BFEE2/inputGenerator.py b/inputGenerator.py → BFEE2/inputGenerator.py
@@ -2,9 +2,9 @@
 
 import os, sys, shutil, subprocess
 import numpy as np
-from commonTools import fileParser
-from templates import configTemplate, scriptTemplate
-from templates.gromacs.BFEEGromacs import BFEEGromacs
+from BFEE2.commonTools import fileParser
+from BFEE2.templates import configTemplate, scriptTemplate
+from BFEE2.templates.gromacs.BFEEGromacs import BFEEGromacs
 
 class inputGenerator():
     ''' generate all the inputs and define corresponding slots '''

diff --git a/postTreatment.py → BFEE2/postTreatment.py b/postTreatment.py → BFEE2/postTreatment.py
diff --git a/BFEE2/templates/__init__.py b/BFEE2/templates/__init__.py
diff --git a/templates/configTemplate.py → BFEE2/templates/configTemplate.py b/templates/configTemplate.py → BFEE2/templates/configTemplate.py
diff --git a/templates/gromacs/000.colvars.template → BFEE2/templates/gromacs/000.colvars.template b/templates/gromacs/000.colvars.template → BFEE2/templates/gromacs/000.colvars.template
diff --git a/...ates/gromacs/000.generate_tpr_sh.template → ...ates/gromacs/000.generate_tpr_sh.template b/...ates/gromacs/000.generate_tpr_sh.template → ...ates/gromacs/000.generate_tpr_sh.template
diff --git a/templates/gromacs/000.mdp.template → BFEE2/templates/gromacs/000.mdp.template b/templates/gromacs/000.mdp.template → BFEE2/templates/gromacs/000.mdp.template
diff --git a/templates/gromacs/001.colvars.template → BFEE2/templates/gromacs/001.colvars.template b/templates/gromacs/001.colvars.template → BFEE2/templates/gromacs/001.colvars.template
diff --git a/...ates/gromacs/001.generate_tpr_sh.template → ...ates/gromacs/001.generate_tpr_sh.template b/...ates/gromacs/001.generate_tpr_sh.template → ...ates/gromacs/001.generate_tpr_sh.template
diff --git a/templates/gromacs/001.mdp.template → BFEE2/templates/gromacs/001.mdp.template b/templates/gromacs/001.mdp.template → BFEE2/templates/gromacs/001.mdp.template
diff --git a/templates/gromacs/001.readme.template → BFEE2/templates/gromacs/001.readme.template b/templates/gromacs/001.readme.template → BFEE2/templates/gromacs/001.readme.template
diff --git a/templates/gromacs/002.colvars.template → BFEE2/templates/gromacs/002.colvars.template b/templates/gromacs/002.colvars.template → BFEE2/templates/gromacs/002.colvars.template
diff --git a/...ates/gromacs/002.generate_tpr_sh.template → ...ates/gromacs/002.generate_tpr_sh.template b/...ates/gromacs/002.generate_tpr_sh.template → ...ates/gromacs/002.generate_tpr_sh.template
diff --git a/templates/gromacs/002.mdp.template → BFEE2/templates/gromacs/002.mdp.template b/templates/gromacs/002.mdp.template → BFEE2/templates/gromacs/002.mdp.template
diff --git a/templates/gromacs/003.colvars.template → BFEE2/templates/gromacs/003.colvars.template b/templates/gromacs/003.colvars.template → BFEE2/templates/gromacs/003.colvars.template
diff --git a/...ates/gromacs/003.generate_tpr_sh.template → ...ates/gromacs/003.generate_tpr_sh.template b/...ates/gromacs/003.generate_tpr_sh.template → ...ates/gromacs/003.generate_tpr_sh.template
diff --git a/templates/gromacs/003.mdp.template → BFEE2/templates/gromacs/003.mdp.template b/templates/gromacs/003.mdp.template → BFEE2/templates/gromacs/003.mdp.template
diff --git a/templates/gromacs/004.colvars.template → BFEE2/templates/gromacs/004.colvars.template b/templates/gromacs/004.colvars.template → BFEE2/templates/gromacs/004.colvars.template
diff --git a/...ates/gromacs/004.generate_tpr_sh.template → ...ates/gromacs/004.generate_tpr_sh.template b/...ates/gromacs/004.generate_tpr_sh.template → ...ates/gromacs/004.generate_tpr_sh.template
diff --git a/templates/gromacs/004.mdp.template → BFEE2/templates/gromacs/004.mdp.template b/templates/gromacs/004.mdp.template → BFEE2/templates/gromacs/004.mdp.template
diff --git a/templates/gromacs/005.colvars.template → BFEE2/templates/gromacs/005.colvars.template b/templates/gromacs/005.colvars.template → BFEE2/templates/gromacs/005.colvars.template
diff --git a/...ates/gromacs/005.generate_tpr_sh.template → ...ates/gromacs/005.generate_tpr_sh.template b/...ates/gromacs/005.generate_tpr_sh.template → ...ates/gromacs/005.generate_tpr_sh.template
diff --git a/templates/gromacs/005.mdp.template → BFEE2/templates/gromacs/005.mdp.template b/templates/gromacs/005.mdp.template → BFEE2/templates/gromacs/005.mdp.template
diff --git a/templates/gromacs/006.colvars.template → BFEE2/templates/gromacs/006.colvars.template b/templates/gromacs/006.colvars.template → BFEE2/templates/gromacs/006.colvars.template
diff --git a/...ates/gromacs/006.generate_tpr_sh.template → ...ates/gromacs/006.generate_tpr_sh.template b/...ates/gromacs/006.generate_tpr_sh.template → ...ates/gromacs/006.generate_tpr_sh.template
diff --git a/templates/gromacs/006.mdp.template → BFEE2/templates/gromacs/006.mdp.template b/templates/gromacs/006.mdp.template → BFEE2/templates/gromacs/006.mdp.template
diff --git a/templates/gromacs/007.colvars.template → BFEE2/templates/gromacs/007.colvars.template b/templates/gromacs/007.colvars.template → BFEE2/templates/gromacs/007.colvars.template
diff --git a/...ates/gromacs/007.generate_tpr_sh.template → ...ates/gromacs/007.generate_tpr_sh.template b/...ates/gromacs/007.generate_tpr_sh.template → ...ates/gromacs/007.generate_tpr_sh.template
diff --git a/templates/gromacs/007.mdp.template → BFEE2/templates/gromacs/007.mdp.template b/templates/gromacs/007.mdp.template → BFEE2/templates/gromacs/007.mdp.template
diff --git a/templates/gromacs/007_eq.colvars.template → ...templates/gromacs/007_eq.colvars.template b/templates/gromacs/007_eq.colvars.template → ...templates/gromacs/007_eq.colvars.template
diff --git a/...s/gromacs/007_eq.generate_tpr_sh.template → ...s/gromacs/007_eq.generate_tpr_sh.template b/...s/gromacs/007_eq.generate_tpr_sh.template → ...s/gromacs/007_eq.generate_tpr_sh.template
diff --git a/templates/gromacs/007_min.mdp.template → BFEE2/templates/gromacs/007_min.mdp.template b/templates/gromacs/007_min.mdp.template → BFEE2/templates/gromacs/007_min.mdp.template
diff --git a/templates/gromacs/008.colvars.template → BFEE2/templates/gromacs/008.colvars.template b/templates/gromacs/008.colvars.template → BFEE2/templates/gromacs/008.colvars.template
diff --git a/...ates/gromacs/008.generate_tpr_sh.template → ...ates/gromacs/008.generate_tpr_sh.template b/...ates/gromacs/008.generate_tpr_sh.template → ...ates/gromacs/008.generate_tpr_sh.template
diff --git a/templates/gromacs/008.mdp.template → BFEE2/templates/gromacs/008.mdp.template b/templates/gromacs/008.mdp.template → BFEE2/templates/gromacs/008.mdp.template
diff --git a/...s/gromacs/008_eq.generate_tpr_sh.template → ...s/gromacs/008_eq.generate_tpr_sh.template b/...s/gromacs/008_eq.generate_tpr_sh.template → ...s/gromacs/008_eq.generate_tpr_sh.template
diff --git a/templates/gromacs/BFEEGromacs.py → BFEE2/templates/gromacs/BFEEGromacs.py b/templates/gromacs/BFEEGromacs.py → BFEE2/templates/gromacs/BFEEGromacs.py
diff --git a/BFEE2/templates/gromacs/__init__.py b/BFEE2/templates/gromacs/__init__.py
diff --git a/templates/gromacs/find_min_max.awk → BFEE2/templates/gromacs/find_min_max.awk b/templates/gromacs/find_min_max.awk → BFEE2/templates/gromacs/find_min_max.awk
diff --git a/templates/scriptTemplate.py → BFEE2/templates/scriptTemplate.py b/templates/scriptTemplate.py → BFEE2/templates/scriptTemplate.py
diff --git a/BFEE2/templates/scripts/__init__.py b/BFEE2/templates/scripts/__init__.py
diff --git a/templates/scripts/fep.tcl → BFEE2/templates/scripts/fep.tcl b/templates/scripts/fep.tcl → BFEE2/templates/scripts/fep.tcl
diff --git a/templates/scripts/solvate.tcl → BFEE2/templates/scripts/solvate.tcl b/templates/scripts/solvate.tcl → BFEE2/templates/scripts/solvate.tcl
diff --git a/main.py → bin/BFEE2Gui.py b/main.py → bin/BFEE2Gui.py
@@ -39,10 +39,10 @@
 
 import sys
 from PySide2.QtWidgets import QApplication
-import gui
+import BFEE2.gui as gui
 
 if __name__ == '__main__':
 
     app = QApplication(sys.argv)
     ex = gui.mainUI()
-    sys.exit(app.exec_())
+    sys.exit(app.exec_())
diff --git a/pyproject.toml b/pyproject.toml
@@ -0,0 +1,6 @@
+[build-system]
+requires = [
+    "setuptools>=42",
+    "wheel"
+]
+build-backend = "setuptools.build_meta"
diff --git a/setup.cfg b/setup.cfg
@@ -0,0 +1,18 @@
+[metadata]
+name = BFEE2
+version = 2.1.0
+author = Haohao Fu, Haochuan Chen, Wensheng Cai and Chris Chipot
+author_email = [email protected]
+maintainer = Haohao Fu
+maintainer_email = [email protected]
+url = https://github.com/fhh2626/BFEE2
+license = GPLv3
+description = Binding Free Energy Estimator 2
+long_description = file: README.md
+long_description_content_type = text/markdown
+
+[options]
+packages = find:
+python_requires = >=3.6
+scripts = 
+    bin/BFEE2Gui.py
diff --git a/setup.py b/setup.py
@@ -0,0 +1 @@
+from setuptools import setup; setup()