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57 lines
1.1 KiB
Text
57 lines
1.1 KiB
Text
echo
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start testpy
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# test some basic python wrappers.
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# if it did not abort, it worked.
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print none
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basis
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h library 3-21g
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end
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python
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print "value check:"
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print "INT = ", INT
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print "DBL = ", DBL
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print "CHAR = ", CHAR
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print "LOGICAL = ", LOGICAL
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rtdb_put("test_int2", 22)
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print ' Done 1'
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rtdb_put("test_int", [22, 10, 3], INT)
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print ' Done 2'
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rtdb_put("test_dbl", [22.9, 12.4, 23.908], DBL)
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print ' Done 3'
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rtdb_put("test_str", "hello", CHAR)
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print ' Done 4'
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rtdb_put("test_logic", [0,1,0,1,0,1], LOGICAL)
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print ' Done 5'
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rtdb_put("test_logic2", 0, LOGICAL)
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print ' Done 6'
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rtdb_print(1)
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print "test_str = ", rtdb_get("test_str")
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print "test_int = ", rtdb_get("test_int")
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print "test_in2 = ", rtdb_get("test_int2")
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print "test_dbl = ", rtdb_get("test_dbl")
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print "test_logic = ", rtdb_get("test_logic")
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print "test_logic2 = ", rtdb_get("test_logic2")
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def energy(r):
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input_parse('''
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geometry noprint noautoz
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h 0 0 0
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h 0 0 %f
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end
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''' % r)
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return task_energy('scf')
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for r in (0.4, 0.5, 0.6):
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print r, energy(r)
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print task_optimize('scf')
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end
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task python
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