LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Code Issues Releases Wiki Activity

Auto-update README.rst

Browse Source
This commit is contained in:
Anthony Scemama 2014-04-04 00:41:43 +02:00
parent c7768ba335
commit 166df2ba8d
15 changed files with 287 additions and 108 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
scripts/.gitignore vendored Normal file
View File

@ -0,0 +1,2 @@
*.pyc
*.pyo

13
scripts/create_rst_templates.sh
View File

@ -43,19 +43,6 @@ $UNDERLINE
$MODULE Module
$UNDERLINE
Assumptions
-----------
.. include:: ./ASSUMPTIONS.rst
Needed Modules
--------------
.. include:: ./NEEDED_MODULES
EOF
fi

124
scripts/update_README.py Executable file
View File

@ -0,0 +1,124 @@
#!/usr/bin/env python
"""Updates the README.rst file as the include directive is disabled on GitHub."""
__date__ = "Thu Apr 3 23:06:18 CEST 2014"
__author__ = "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
README="README.rst"
Assum_key="Assumptions\n===========\n"
Needed_key="Needed Modules\n==============\n"
Sentinel="@@$%&@@"
def fetch_splitted_data():
"""Read the README.rst file and split it in 3 strings:
* The description
* The assumptions
* The needed modules
The result is given as a list of strings
"""
file = open(README,'r')
data = file.read()
file.close()
# Place sentinels
data = data.replace(Assum_key,Sentinel+Assum_key)
data = data.replace(Needed_key,Sentinel+Needed_key)
# Now Split data using the sentinels
result = data.split(Sentinel)
return result
def update_assumptions(data):
"""Read the ASSUMPTIONS.rst file, and replace the data with it."""
try:
file = open('ASSUMPTIONS.rst','r')
except IOError:
file = open('ASSUMPTIONS.rst','w')
assumptions = ""
else:
assumptions = file.read()
file.close()
header = """
.. Do not edit this section. It was auto-generated from the
.. ASSUMPTIONS.rst file.
"""
if assumptions.strip() != "":
assumptions = Assum_key + header + assumptions + '\n\n'
has_assumptions = False
for i in range(len(data)):
if data[i].startswith(Assum_key):
has_assumptions = True
data[i] = assumptions
if not has_assumptions:
data.insert(1,assumptions)
return data
def update_needed(data):
"""Read the NEEDED_MODULES file, and replace the data with it."""
file = open('NEEDED_MODULES','r')
modules = file.read()
file.close()
header = """
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
"""
if modules.strip() != "":
modules = "\n".join(map(lambda x: '* %s'%(x), modules.split()))
modules = Needed_key + header + modules + '\n\n'
has_modules = False
for i in range(len(data)):
if data[i].startswith(Needed_key):
has_modules = True
data[i] = modules
if not has_modules:
data.append(modules)
return data
import subprocess
def git_add():
"""Executes:
git add README.rst
if git is present on the machine."""
command = "git add "+README
try:
subprocess.call(command.split())
except OSError:
pass
def main():
data = fetch_splitted_data()
data = update_assumptions(data)
data = update_needed(data)
output = ''.join(data)
file = open(README,'w')
file.write(output)
file.close()
git_add()
if __name__ == '__main__':
main()

8
setup_environment.sh
View File

@ -9,11 +9,13 @@ then
make irpf90
IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
fi
make EZFIO
cat << EOF > quantum_package.rc
export IRPF90=${IRPF90}
export QPACKAGE_ROOT=${QPACKAGE_ROOT}
export PATH+=:${QPACKAGE_ROOT}/scripts
export PATH+=:${QPACKAGE_ROOT}/bin
export PATH+=:\${QPACKAGE_ROOT}/scripts
export PATH+=:\${QPACKAGE_ROOT}/bin
EOF
source quantum_package.rc
make EZFIO

17
src/AOs/README.rst
View File

@ -2,16 +2,13 @@
AOs Module
==========
Assumptions
-----------
.. include:: ./ASSUMPTIONS.rst
Needed Modules
--------------
==============
.. include:: ./NEEDED_MODULES
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* Ezfio_files
* Nuclei
* Utils

0
src/ASSUMPTIONS.rst Normal file
View File

19
src/Bitmask/README.rst
View File

@ -3,15 +3,16 @@ Bitmask Module
==============
Assumptions
-----------
.. include:: ./ASSUMPTIONS.rst
Needed Modules
--------------
==============
.. include:: ./NEEDED_MODULES
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* AOs
* Electrons
* Ezfio_files
* MOs
* Nuclei
* Utils

17
src/Electrons/README.rst
View File

@ -7,13 +7,22 @@ are provided by this module.
Assumptions
-----------
===========
.. include:: ./ASSUMPTIONS.rst
.. Do not edit this section. It was auto-generated from the
.. ASSUMPTIONS.rst file.
* ``elec_num`` >= 0
* ``elec_alpha_num`` >= 0
* ``elec_beta_num`` >= 0
* ``elec_alpha_num`` >= ``elec_beta_num``
Needed Modules
--------------
==============
.. include:: ./NEEDED_MODULES
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* Ezfio_files

13
src/Ezfio_files/README.rst
View File

@ -2,16 +2,3 @@
Ezfio_files Module
==================
Assumptions
-----------
.. include:: ./ASSUMPTIONS.rst
Needed Modules
--------------
.. include:: ./NEEDED_MODULES

18
src/MOs/README.rst
View File

@ -2,16 +2,14 @@
MOs Module
==========
Assumptions
-----------
.. include:: ./ASSUMPTIONS.rst
Needed Modules
--------------
==============
.. include:: ./NEEDED_MODULES
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* AOs
* Ezfio_files
* Nuclei
* Utils

111
src/Makefile.common
View File

@ -1,45 +1,108 @@
include $(QPACKAGE_ROOT)/src/Makefile.config
# Check if QPACKAGE_ROOT is defined
ifndef QPACKAGE_ROOT
$(error QPACKAGE_ROOT undefined. Run the setup_environment.sh script)
$(info -------------------- Error --------------------)
$(info QPACKAGE_ROOT undefined. Run the setup_environment.sh script)
$(info -----------------------------------------------)
$(error )
endif
NEEDED_MODULES=$(shell cat NEEDED_MODULES)
include Makefile.depend
NEEDED_MODULES_OK=$(shell X=`$(QPACKAGE_ROOT)/scripts/check_dependencies.sh $(NEEDED_MODULES)` && echo OK || echo $$X)
ifneq ($(NEEDED_MODULES_OK),OK)
$(info ---------------------)
$(info Your NEEDED_MODULES file is inconsistent. It should be:)
$(info $(NEEDED_MODULES_OK))
$(info ---------------------)
$(error )
endif
IRP_VERSION_OK=$(shell $(IRPF90) -v | python -c "import sys ; print float(sys.stdin.readline().rsplit('.',1)[0]) >= 1.3")
ifeq ($(IRP_VERSION_OK),False)
$(error 'IRPF90 version >= 1.3 is required')
endif
README_RST_OK=$(shell ls README.rst || echo Failed)
ASSUMPTIONS_RST_OK=$(shell ls ASSUMPTIONS.rst || echo Failed)
# Check if the user's config exists
MAKEFILE_OK=$(shell ls $(QPACKAGE_ROOT)/src/Makefile.config 2> /dev/null && echo True || echo False)
ifeq ($(MAKEFILE_OK),False)
$(error 'Makefile.config is not present. Please modify Makefile.config.example to create Makefile.config')
$(info -------------------- Error --------------------)
$(info Makefile.config is not present.)
$(info You can create Makefile.config)
$(info by modifying Makefile.config.example)
$(info -----------------------------------------------)
$(error )
endif
# Include the user's config
include $(QPACKAGE_ROOT)/src/Makefile.config
# Check the version of IRPF90
IRP_VERSION_OK=$(shell $(IRPF90) -v | python -c "import sys ; print float(sys.stdin.readline().rsplit('.',1)[0]) >= 1.3")
ifeq ($(IRP_VERSION_OK),False)
$(info -------------------- Error --------------------)
$(info IRPF90 version >= 1.3 is required)
$(info -----------------------------------------------)
$(error )
endif
# Check if the NEEDED_MODULES file is consistent
NEEDED_MODULES_OK=$(shell X=`$(QPACKAGE_ROOT)/scripts/check_dependencies.sh $(NEEDED_MODULES)` && echo OK || echo $$X)
ifneq ($(NEEDED_MODULES_OK),OK)
$(info -------------------- Error --------------------)
$(info Your NEEDED_MODULES file is inconsistent. It should be)
$(info $(NEEDED_MODULES_OK))
$(info -----------------------------------------------)
$(error )
endif
# Create the NEEDED_MODULES variable, needed for IRPF90
NEEDED_MODULES=$(shell cat NEEDED_MODULES)
# Check and update dependencies
include Makefile.depend
# Check if README.rst exists
README_RST_OK=$(shell ls README.rst 2>/dev/null || echo False)
ifeq ($(README_RST_OK), False)
$(shell $(QPACKAGE_ROOT)/scripts/create_rst_templates.sh)
$(info -------------------- Error --------------------)
$(info README.rst was not present, so I created a)
$(info default one for you.)
$(info You should document it before you compile, as)
$(info well as the ASSUMPTIONS.rst file.)
$(info -----------------------------------------------)
$(error )
endif
# Check if ASSUMPTIONS.rst exists
ASSUMPTIONS_RST_OK=$(shell ls ASSUMPTIONS.rst || echo False)
ifeq ($(ASSUMPTIONS_RST_OK), False)
$(info -------------------- Error --------------------)
$(info This is a Bug. At that point, the ASSUMPTIONS.rst)
$(info file should exist.)
$(info -----------------------------------------------)
endif
# Update the README.rst file for GitHub, and git add it
$(shell update_README.py)
# Define the Makefile common variables and rules
EZFIO_DIR=$(QPACKAGE_ROOT)/EZFIO
EZFIO=$(EZFIO_DIR)/lib/libezfio_irp.a
INCLUDE_DIRS=$(NEEDED_MODULES) include
$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config)
@echo Building EZFIO library
@cp $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(EZFIO_DIR)/config
@cd $(EZFIO_DIR) ; export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ; $(MAKE) ; $(MAKE) Python
INCLUDE_DIRS=$(NEEDED_MODULES) include
# Create symbolic links of other modules
ifneq ($(PWD),$(QPACKAGE_ROOT)/src)
$(shell $(QPACKAGE_ROOT)/scripts/prepare_module.sh $(INCLUDE_DIRS))
@ -60,5 +123,7 @@ Makefile.depend: Makefile
include irpf90.make
# Dummy rule to enable to force recompilation
FORCE:

16
src/Nuclei/README.rst
View File

@ -2,16 +2,12 @@
Nuclei Module
=============
Assumptions
-----------
.. include:: ./ASSUMPTIONS.rst
Needed Modules
--------------
==============
.. include:: ./NEEDED_MODULES
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* Ezfio_files
* Utils

17
src/Output/README.rst
View File

@ -2,16 +2,7 @@
Output Module
=============
Assumptions
-----------
.. include:: ./ASSUMPTIONS.rst
Needed Modules
--------------
.. include:: ./NEEDED_MODULES

15
src/README.rst
View File

@ -103,3 +103,18 @@ should be always checked. For example, when creating a directory the existence
of the directory has to be checked.
Needed Modules
==============
.. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file.
* AOs
* Bitmask
* Electrons
* Ezfio_files
* MOs
* Nuclei
* Output
* Utils

5
src/Utils/README.rst
View File

@ -15,3 +15,8 @@ Needed Modules
.. include:: ./NEEDED_MODULES