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Makefile
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all:
echo Hello.
%: temp_% genice/__main__.py
genice -h | python3 Utilities/replace.py %%usage%% " " $< > $@
%.rst: %.md
md2rst $<
install:
make README.rst
./setup.py install
uninstall:
-pip3 uninstall -y genice
pypi:
make README.rst
./setup.py check
./setup.py sdist bdist_wheel upload
REFV=0.13
test:
-mkdir trash
./genice.x test1 --guest 12=g12 --rep 1 1 1 --debug > /dev/null
./genice.x test2 --guest 12=g12 --rep 1 1 1 --debug > /dev/null
./genice.x test3 --guest 12=g12 --rep 1 1 1 --debug > /dev/null
./genice.x test4 --guest 12=g12 --rep 1 1 1 --debug > /dev/null
./genice.x 2d --rep 2 2 3 > trash/2d.gro ;diff ref_$(REFV)/2d.gro trash/2d.gro
./genice.x 3 --rep 2 2 3 --format c > trash/3.ar3a ;diff ref_$(REFV)/3.ar3a trash/3.ar3a
./genice.x 4 --rep 2 2 3 --format d > trash/4.ngph ;diff ref_$(REFV)/4.ngph trash/4.ngph
./genice.x 5 --rep 2 2 3 --format e > trash/5.nx3a ;diff ref_$(REFV)/5.nx3a trash/5.nx3a
./genice.x 6 --rep 2 2 4 --format g > trash/6.gro ;diff ref_$(REFV)/6.gro trash/6.gro
./genice.x 7 --rep 2 2 4 --format m > trash/7.mdv ;diff ref_$(REFV)/7.mdv trash/7.mdv
./genice.x 12 --rep 2 2 3 --format o > trash/12.scad ;diff ref_$(REFV)/12.scad trash/12.scad
./genice.x 16 --rep 1 1 2 --format p > trash/16.py ;diff ref_$(REFV)/16.py trash/16.py
./genice.x 17 --rep 1 1 2 --format q > trash/17.nx4a ;diff ref_$(REFV)/17.nx4a trash/17.nx4a
./genice.x 1c --rep 1 1 2 --format r > trash/1c.ar3r ;diff ref_$(REFV)/1c.ar3r trash/1c.ar3r
#test for clathrates
./genice.x CS1 --guest 14=g14*0.5 -G 0=me --rep 1 1 2 --format cif > trash/CS1.cif ;diff ref_$(REFV)/CS1.cif trash/CS1.cif
#test for doped clathrate
./genice.x CS2 --nodep -c 0=Na -a 1=Cl --rep 1 1 2 --format cif2 > trash/CS2.cif ;Utilities/cifdiff.sh ref_$(REFV)/CS2.cif trash/CS2.cif
#test for spot semiclathrate (TBAB)
./genice.x HS1 --nodep -c 3=N -a 1=Br -H 11=Bu-:3 -H 23=Bu-:3 -H 13=Bu-:3 -H 7=Bu-:3 --rep 1 1 2 --format xyz > trash/HS1.xyz; diff ref_$(REFV)/HS1.xyz trash/HS1.xyz
./genice.x TS1 --guest 12=g12 --rep 1 1 2 --format yaplot > trash/TS1.yap ;diff ref_$(REFV)/TS1.yap trash/TS1.yap
#./genice.x T --guest 12=g12 --rep 1 1 1 --format povray > trash/T.pov ;diff ref_$(REFV)/T.pov trash/T.pov
%.png: %.pov
povray +I$< +W1000 +H1000 +D +FN +O$@
distclean:
-rm *.scad *.yap @*
-rm -rf build dist
-rm -rf GenIce.egg-info
-rm README.rst
-rm .DS_Store
find . -name __pycache__ | xargs rm -rf
find . -name \*.pyc | xargs rm -rf
find . -name \*~ | xargs rm -rf