new test and python setup (37e18e32) · Commits · Zolnierczuk, Piotr / DrSPINE

Makefile.version

+1 −1

Original line number	Diff line number	Diff line
		@@ -3,7 +3,7 @@ export PROJECT=drspine

		export VERSION_MAJOR=2
		export VERSION_MINOR=0
		export VERSION_RELEASE=a5
		export VERSION_RELEASE=0-a6

		export PROJLIB=lib$(PROJECT).a
		export PROJARCH=$(PROJECT)-$(VERSION_MAJOR).$(VERSION_MINOR)

python/Makefile

+4 −5

Original line number	Diff line number	Diff line
		@@ -31,19 +31,18 @@ all: build
		build:
		@echo '"-- AUTOMATICALLY CREATED DO NOT EDIT"' > $(VERSION_FILE)
		@echo '#pylint: disable=invalid-name' >> $(VERSION_FILE)
		@echo 'version = "$(VERSION_MAJOR).$(VERSION_MINOR)"' >> $(VERSION_FILE)
		@echo 'release = "$(VERSION_RELEASE)"' >> $(VERSION_FILE)
		@echo 'version = "$(VERSION_MAJOR).$(VERSION_MINOR).$(VERSION_RELEASE)"' >> $(VERSION_FILE)
		@echo "PYTHON version: $(PYTHON)"
		@$(PYTHON) setup.py $(SETUP_FLAG) build
		#@echo 'version = "$(VERSION_MAJOR).$(VERSION_MINOR)"' >> $(VERSION_FILE)
		#@echo 'release = "$(VERSION_RELEASE)"' >> $(VERSION_FILE)

		install:
		pip install .

		clean:
		@-$(PYTHON) setup.py -q clean
		@find . -name '*~' \| xargs rm -f
		@find . -name '*.py[co]' \| xargs rm -f
		@find . -name '__pycache__' \| xargs rm -rf
		@rm -rf build dist MANIFEST cachedir $(VERSION_FILE)
		@rm -fr $(PROJECT).egg-info build cachedir $(VERSION_FILE)

		.PHONY: all build install clean

python/pyproject.toml

0 → 100644

+23 −0

Original line number	Diff line number	Diff line
		[build-system]
		requires = ["setuptools"]
		build-backend = "setuptools.build_meta"

		[project]
		name = "drspine"
		dynamic = ["version", "license", "dependencies" ]
		authors = [
		{name = "Piotr Zolnierczuk", email = "zolnierczukp@ornl.gov" },
		{name = "Michael Monkenbusch", email = "m.monkenbusch@fz-juelich.de"},
		{name = "Olaf Holderer", email = "o.holderer@fz-juelich.de" }
		]

		description = "DrSPINE Python Plotting"
		#readme = "README.md"
		requires-python = ">=3.9"

		classifiers = [
		"Programming Language :: Python :: 3",
		"Operating System :: OS Independent",
		"Topic :: Scientific/Engineering :: Physics"
		]

python/setup.py

+24 −14

Original line number	Diff line number	Diff line
		#!/usr/bin/env python
		"DrSPINE setup script"

		from setuptools import setup

		import os
		import importlib.util
		import pathlib

		from distutils.core import setup
		from distutils.extension import Extension
		NAME = 'drspine'
		AUTHORS = 'Piotr Zolnierczuk, Michael Monkenbusch, Olaf Holderer'

		try:
		# it is a generated module
		from drspine.version import version
		except ImportError:
		version=0.1
		def get_version(name, version_module="version.py"):
		"""get version
		I wish I knew simpler way that works with pyproject.toml
		"""
		path = os.path.join(pathlib.Path(__file__).parent, name, version_module)
		spec = importlib.util.spec_from_file_location(name,path)
		module = importlib.util.module_from_spec(spec)
		spec.loader.exec_module(module)
		return module.version


		setup(
		name = 'drspine',
		version = "%s" % version,
		author = 'Piotr Zolnierczuk, Michael Monkenbusch, Olaf Holderer',
		name = NAME,
		version = get_version(NAME),
		author = AUTHORS,
		author_email = 'dasneutron@gmail.com',
		url = 'http://neutrons.org',
		url = 'https://code.ornl.gov/zp1/drspine',
		#https://jugit.fz-juelich.de/nse/drspine
		description = 'DrSPINE Python Plotting',
		license = 'GNU GPLv3',
		packages = ['drspine', ],
		package_dir = { 'drspine': 'drspine' } ,
		# scripts = [ 'drspine_create_env.sh',
		# 'drspine_activate.sh'],
		)

tests/macro_drpep.last_sqt.dat.2_0

0 → 100644

+214 −0

Original line number	Diff line number	Diff line
		PEP100 "PEP 100k in d decane 4mm"
		PEP100 W fqt vs t/ns 1997101

		parameter
		q 0.3893043E-01
		q_var 0.1998270E-03
		q_unit_SI 0.1000000E+11
		t_unit_SI 0.1000000E-08
		temp 0.0000000E+00
		numor1 19971
		ref1 19970
		bgr1 19976
		withbgr 1
		tfac_bgr 0.9000000E+00
		volfrac 0.1000000E+01
		qbins 6
		tbins 13
		oor_cnt 226
		upd_cnt 3760

		values
		tau/ns S(q,t)/S(q) err(sqt/sq) var(sqt/sq) var(tau)/ns nupdates Qeff/A**-1
		0.5005917E+00 0.9568981E+00 0.1329199E-01 0.8833704E-01 0.0000000E+00 36 0.3857775E-01
		0.3004544E+01 0.9359172E+00 0.1575685E-01 0.1361091E+00 0.0000000E+00 36 0.3876306E-01
		0.6008912E+01 0.8577422E+00 0.1752427E-01 0.8721431E-01 0.0000000E+00 36 0.3880996E-01
		0.1001473E+02 0.7712044E+00 0.1852795E-01 0.1231760E+00 0.0000000E+00 36 0.3908159E-01
		0.2002899E+02 0.6588394E+00 0.1880481E-01 0.1219391E+00 0.0000000E+00 34 0.3906904E-01
		0.3004368E+02 0.5778894E+00 0.1716151E-01 0.1131388E+00 0.0000000E+00 34 0.3884311E-01
		0.4005837E+02 0.5461970E+00 0.1684795E-01 0.1254015E+00 0.0000000E+00 36 0.3884666E-01
		0.5007301E+02 0.4617174E+00 0.1781919E-01 0.9405678E-01 0.0000000E+00 36 0.3880766E-01
		0.6008769E+02 0.3932221E+00 0.2073007E-01 0.9731187E-01 0.0000000E+00 34 0.3916496E-01
		0.7010233E+02 0.3737673E+00 0.2565945E-01 0.1148328E+00 0.0000000E+00 36 0.3932003E-01
		0.8011702E+02 0.3922475E+00 0.3322659E-01 0.1391046E+00 0.0000000E+00 36 0.3907005E-01
		0.9013171E+02 0.2393706E+00 0.4566384E-01 0.2473545E+00 0.0000000E+00 34 0.3881125E-01

		#nxt
		PEP100 "PEP 100k in d decane 4mm"
		PEP100 W fqt vs t/ns 1997102

		parameter
		q 0.5502866E-01
		q_var 0.2100395E-02
		q_unit_SI 0.1000000E+11
		t_unit_SI 0.1000000E-08
		temp 0.0000000E+00
		numor1 19971
		ref1 19970
		bgr1 19976
		withbgr 1
		tfac_bgr 0.9000000E+00
		volfrac 0.1000000E+01
		qbins 6
		tbins 13
		oor_cnt 226
		upd_cnt 3760

		values
		tau/ns S(q,t)/S(q) err(sqt/sq) var(sqt/sq) var(tau)/ns nupdates Qeff/A**-1
		0.5005940E+00 0.9691274E+00 0.1057104E-01 0.1055956E+00 0.6759102E-05 66 0.5499384E-01
		0.2003166E+01 0.8100949E+00 0.3279897E-01 0.1323215E+00 0.0000000E+00 20 0.5958147E-01
		0.3004544E+01 0.8430614E+00 0.1225266E-01 0.9250940E-01 0.0000000E+00 48 0.5420645E-01
		0.4006066E+01 0.8686727E+00 0.4530007E-01 0.9848596E-01 0.0000000E+00 20 0.6050396E-01
		0.6008919E+01 0.7446846E+00 0.1281862E-01 0.1183512E+00 0.2301889E-04 68 0.5435783E-01
		0.1001473E+02 0.6397888E+00 0.1353955E-01 0.1242772E+00 0.0000000E+00 68 0.5421714E-01
		0.2002900E+02 0.4810196E+00 0.1437293E-01 0.1461827E+00 0.1217464E-04 66 0.5395813E-01
		0.3004368E+02 0.3653744E+00 0.1431667E-01 0.1269904E+00 0.0000000E+00 66 0.5450285E-01
		0.4005837E+02 0.2739630E+00 0.1401739E-01 0.1214252E+00 0.0000000E+00 68 0.5434562E-01
		0.5007301E+02 0.2275131E+00 0.1432223E-01 0.1393767E+00 0.0000000E+00 64 0.5455797E-01
		0.6008769E+02 0.1625114E+00 0.1524962E-01 0.1236757E+00 0.0000000E+00 68 0.5455086E-01
		0.7010233E+02 0.1400407E+00 0.1720167E-01 0.1161545E+00 0.0000000E+00 48 0.5394932E-01
		0.8011702E+02 0.1028974E+00 0.2028109E-01 0.1389797E+00 0.0000000E+00 48 0.5349470E-01
		0.9013171E+02 0.1096322E+00 0.2594165E-01 0.1437352E+00 0.0000000E+00 44 0.5318109E-01

		#nxt
		PEP100 "PEP 100k in d decane 4mm"
		PEP100 W fqt vs t/ns 1997103

		parameter
		q 0.7045429E-01
		q_var 0.1688978E-02
		q_unit_SI 0.1000000E+11
		t_unit_SI 0.1000000E-08
		temp 0.0000000E+00
		numor1 19971
		ref1 19970
		bgr1 19976
		withbgr 1
		tfac_bgr 0.9000000E+00
		volfrac 0.1000000E+01
		qbins 6
		tbins 13
		oor_cnt 226
		upd_cnt 3760

		values
		tau/ns S(q,t)/S(q) err(sqt/sq) var(sqt/sq) var(tau)/ns nupdates Qeff/A**-1
		0.5006076E+00 0.9353430E+00 0.1251017E-01 0.1174227E+00 0.9813693E-05 80 0.7109709E-01
		0.2003166E+01 0.8029140E+00 0.1560772E-01 0.1083699E+00 0.0000000E+00 44 0.7240324E-01
		0.3004544E+01 0.7409336E+00 0.2956935E-01 0.1353075E+00 0.0000000E+00 36 0.6851442E-01
		0.4006066E+01 0.6873226E+00 0.1749033E-01 0.1110071E+00 0.0000000E+00 44 0.7208281E-01
		0.6008980E+01 0.6234987E+00 0.1703977E-01 0.1485513E+00 0.3502109E-04 80 0.7180722E-01
		0.1001473E+02 0.4648503E+00 0.1793662E-01 0.1589475E+00 0.0000000E+00 80 0.7208457E-01
		0.2002903E+02 0.2531506E+00 0.1874608E-01 0.1627032E+00 0.1703553E-04 80 0.7152878E-01
		0.3004368E+02 0.1717094E+00 0.1751788E-01 0.1549899E+00 0.0000000E+00 80 0.7072654E-01
		0.4005837E+02 0.1076733E+00 0.1721627E-01 0.1424587E+00 0.0000000E+00 80 0.7030528E-01
		0.5007301E+02 0.1082459E+00 0.1811383E-01 0.1124036E+00 0.0000000E+00 80 0.7064479E-01
		0.6008769E+02 0.1145755E+00 0.2110085E-01 0.1717752E+00 0.0000000E+00 80 0.7184127E-01
		0.7010233E+02 0.1851408E+00 0.7571575E-01 0.4019255E+00 0.0000000E+00 36 0.6783314E-01
		0.8011702E+02 -0.8641137E-01 0.9003445E-01 0.2805174E+00 0.0000000E+00 36 0.6792575E-01
		0.9013171E+02 -0.3552795E+00 0.1085312E+00 0.4688289E+00 0.0000000E+00 36 0.6756513E-01

		#nxt
		PEP100 "PEP 100k in d decane 4mm"
		PEP100 W fqt vs t/ns 1997104

		parameter
		q 0.8793830E-01
		q_var 0.3721902E-03
		q_unit_SI 0.1000000E+11
		t_unit_SI 0.1000000E-08
		temp 0.0000000E+00
		numor1 19971
		ref1 19970
		bgr1 19976
		withbgr 1
		tfac_bgr 0.9000000E+00
		volfrac 0.1000000E+01
		qbins 6
		tbins 13
		oor_cnt 226
		upd_cnt 3760

		values
		tau/ns S(q,t)/S(q) err(sqt/sq) var(sqt/sq) var(tau)/ns nupdates Qeff/A**-1
		0.5006133E+00 0.9149747E+00 0.1636167E-01 0.1553491E+00 0.6013293E-06 62 0.8803743E-01
		0.2003165E+01 0.6955630E+00 0.1667513E-01 0.1429319E+00 0.2074056E-05 62 0.8820830E-01
		0.4006064E+01 0.5296843E+00 0.1805352E-01 0.1456436E+00 0.3729863E-05 62 0.8798597E-01
		0.6008997E+01 0.4653646E+00 0.2022621E-01 0.1446559E+00 0.1848106E-05 60 0.8760104E-01
		0.1001473E+02 0.2781621E+00 0.2072887E-01 0.1832719E+00 0.0000000E+00 62 0.8752429E-01
		0.2002903E+02 0.1408983E+00 0.2347937E-01 0.1607857E+00 0.1811015E-04 62 0.8735068E-01
		0.3004368E+02 0.4598209E-01 0.2255487E-01 0.1608052E+00 0.0000000E+00 60 0.8811957E-01
		0.4005835E+02 0.9685026E-01 0.2152912E-01 0.1406256E+00 0.2088353E-04 62 0.8865174E-01
		0.5007301E+02 0.6834285E-01 0.2360257E-01 0.1787525E+00 0.0000000E+00 58 0.8820457E-01
		0.6008768E+02 0.5857373E-01 0.2534796E-01 0.1700421E+00 0.3364518E-04 58 0.8769944E-01

		#nxt
		PEP100 "PEP 100k in d decane 4mm"
		PEP100 W fqt vs t/ns 1997105

		parameter
		q 0.1034360E+00
		q_var 0.5916157E-03
		q_unit_SI 0.1000000E+11
		t_unit_SI 0.1000000E-08
		temp 0.0000000E+00
		numor1 19971
		ref1 19970
		bgr1 19976
		withbgr 1
		tfac_bgr 0.9000000E+00
		volfrac 0.1000000E+01
		qbins 6
		tbins 13
		oor_cnt 226
		upd_cnt 3760

		values
		tau/ns S(q,t)/S(q) err(sqt/sq) var(sqt/sq) var(tau)/ns nupdates Qeff/A**-1
		0.5006127E+00 0.8710188E+00 0.1883579E-01 0.1568468E+00 0.6859690E-06 66 0.1025189E+00
		0.2003163E+01 0.6109443E+00 0.1986437E-01 0.1438085E+00 0.2184115E-05 68 0.1029859E+00
		0.4006058E+01 0.4509103E+00 0.2102266E-01 0.1485393E+00 0.3966008E-05 68 0.1033494E+00
		0.6008994E+01 0.3111482E+00 0.2215098E-01 0.1490028E+00 0.1852439E-05 64 0.1040214E+00
		0.1001473E+02 0.1521956E+00 0.2486863E-01 0.2186680E+00 0.0000000E+00 66 0.1043619E+00
		0.2002900E+02 0.7946432E-01 0.2757319E-01 0.1776583E+00 0.1761645E-04 68 0.1041870E+00
		0.3004368E+02 0.4920767E-02 0.2653227E-01 0.2304393E+00 0.0000000E+00 66 0.1037706E+00
		0.4005833E+02 0.6236482E-01 0.2574287E-01 0.1697456E+00 0.2069499E-04 68 0.1028010E+00
		0.5007301E+02 0.7542011E-01 0.2747455E-01 0.1582037E+00 0.0000000E+00 64 0.1033250E+00
		0.6008762E+02 -0.4765651E-01 0.3101659E-01 0.2420503E+00 0.3762707E-04 64 0.1030392E+00

		#nxt
		PEP100 "PEP 100k in d decane 4mm"
		PEP100 W fqt vs t/ns 1997106

		parameter
		q 0.1196200E+00
		q_var 0.4023715E-03
		q_unit_SI 0.1000000E+11
		t_unit_SI 0.1000000E-08
		temp 0.0000000E+00
		numor1 19971
		ref1 19970
		bgr1 19976
		withbgr 1
		tfac_bgr 0.9000000E+00
		volfrac 0.1000000E+01
		qbins 6
		tbins 13
		oor_cnt 226
		upd_cnt 3760

		values
		tau/ns S(q,t)/S(q) err(sqt/sq) var(sqt/sq) var(tau)/ns nupdates Qeff/A**-1
		0.5006122E+00 0.7688729E+00 0.2277711E-01 0.1759970E+00 0.0000000E+00 44 0.1202013E+00
		0.2003162E+01 0.4885035E+00 0.2439243E-01 0.1590353E+00 0.0000000E+00 42 0.1196480E+00
		0.4006056E+01 0.3882355E+00 0.2937157E-01 0.2294471E+00 0.0000000E+00 42 0.1196332E+00
		0.6008994E+01 0.2242892E+00 0.3307036E-01 0.1403724E+00 0.0000000E+00 42 0.1192506E+00
		0.1001473E+02 0.1631416E+00 0.3772455E-01 0.2400278E+00 0.0000000E+00 44 0.1189884E+00
		0.2002899E+02 0.3044177E-01 0.4444817E-01 0.2479657E+00 0.0000000E+00 44 0.1195640E+00
		0.3004368E+02 0.3198864E-01 0.3890775E-01 0.2352569E+00 0.0000000E+00 42 0.1197719E+00
		0.4005832E+02 -0.2021773E-01 0.3827319E-01 0.1644882E+00 0.0000000E+00 44 0.1203347E+00
		0.5007301E+02 0.1379935E-01 0.3891844E-01 0.2977051E+00 0.0000000E+00 44 0.1196432E+00
		0.6008760E+02 0.4529373E-01 0.4368049E-01 0.2228719E+00 0.0000000E+00 44 0.1191647E+00

		#nxt