-
Notifications
You must be signed in to change notification settings - Fork 1
/
Makefile
150 lines (116 loc) · 7.64 KB
/
Makefile
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
PYTHON=src/worker/env/bin/python
workers:
# ${PYTHON} src/worker/worker.py --sdf _tmp_examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_test.txt -j 2
# ${PYTHON} src/worker/worker.py --sdf _tmp_examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_test.txt -j 30
# ${PYTHON} src/worker/worker.py --sdf _tmp_examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist.txt -j 30
# ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_unconv.txt -j 1
# ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist.txt
@# ${PYTHON} src/worker/worker.py --sdf _tmp_examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist.txt -j 30
worker:
# ${PYTHON} src/worker/worker.py --sdf _tmp_examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_test.txt
# pyprofile ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist.txt
# pyprofile ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_unconv.txt
@# pyprofile ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_empty.txt
@# pyprofile ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist.txt
# pyprofile ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_unconv.txt
@# pyprofile ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_unconv.txt
@# ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf -j 1 --jobfile _tmp_joblist_1.txt
${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobfile _tmp_joblist_1-1.txt
new_jobs:
@# pyprofile ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobcombos "1,7" "1,8"
@pyprofile ${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --jobcombos "1,9" "1,10"
merge:
# @pyprofile ${PYTHON} src/worker/merge.py --sdf _tmp_data/0.*.7.sdf --dump > _tmp_conv_1/1_7.sdf
# @pyprofile ${PYTHON} src/worker/merge.py --sdf _tmp_data/0.*.8.sdf --dump > _tmp_conv_1/1_8.sdf
@pyprofile ${PYTHON} src/worker/merge.py --sdf _tmp_data/0.*.9.sdf --dump > _tmp_conv_1/1_9.sdf
@pyprofile ${PYTHON} src/worker/merge.py --sdf _tmp_data/0.*.10.sdf --dump > _tmp_conv_1/1_10.sdf
d=_tmp_apentane_cost
merge_conv:
@#pyprofile ${PYTHON} src/worker/merge.py --sdf _tmp_conv_1/1_*.sdf --debug
pyprofile ${PYTHON} src/worker/merge.py --debug --sdf $d/1_1.sdf $d/2_1.sdf $d/1_2.sdf $d/3_1.sdf $d/2_2.sdf $d/1_3.sdf $d/4_1.sdf $d/3_2.sdf $d/2_3.sdf $d/1_4.sdf $d/1_10.sdf
merge_cost:
pyprofile ${PYTHON} src/worker/merge.py --sdf _tmp_apentane_cost/
test:
${PYTHON} src/worker/merge.py --sdf _tmp_apentane_cost/1_1.sdf _tmp_apentane_cost/1_2.sdf
unconv:
${PYTHON} src/worker/worker.py --sdf _tmp_test/unconv.sdf
redis:
${PYTHON} src/worker/worker.py --sdf examples/pentane_nosymmetry.sdf --redis-task hello
scicore:
${PYTHON} src/worker/worker.py --sdf ~/db/example_pentane_nosym.sdf --redis-task hello
energies:
@# ${PYTHON} src/worker/plot.py --sdf *dump*sdf
@# ${PYTHON} src/worker/plot.py --sdf _tmp_apentane_cost/2_5.sdf
@# ${PYTHON} src/worker/plot.py --sdf _tmp_apentane/1.*_*.5.sdf
@# ${PYTHON} src/worker/plot.py --sdf _tmp_apentane/1.10_15.6.sdf
@# ${PYTHON} src/worker/plot.py --sdf _tmp_data/*0*.sdf
@# ${PYTHON} src/worker/plot.py --sdf _tmp_apentane_cum/all.sdf
@# ${PYTHON} src/worker/plot.py --sdf _tmp_conv_1/*.sdf
@${PYTHON} src/worker/plot.py --sdf ~/db/qm9.c7o2h10.sdf.gz
edge_prepare_jobs:
@${PYTHON} src/worker/worker.py --sdf examples/edgecase_1.sdf
edge_local_jobs:
${PYTHON} src/worker/worker.py --sdf examples/edgecase_1.sdf --jobfile _edge_joblist_test.txt
edge_submit_redis:
${PYTHON} src/worker/communication/redis_submit.py --jobfile _edge_joblist.txt --redis-task edge
edge_get_redis:
${PYTHON} src/worker/communication/redis_getresults.py --redis-task edge
edge_merge:
pyprofile ${PYTHON} src/worker/merge.py --debug --sdf examples/edgecase_1.sdf --txt _tmp_edgedata/*.txt
# pyprofile ${PYTHON} src/worker/merge.py --debug --sdf examples/edgecase_1.sdf --txt _tmp_edgedata/0_4_1.txt
@# pyprofile ${PYTHON} src/worker/merge.py --debug --sdf examples/edgecase_1.sdf --txt _tmp_edgedata/0_4_1.txt
de=_tmp_edgedata/
ext=.txt.merged
FILES=${de}0_1_1${ext}
edge_merge_cost:
${PYTHON} src/worker/merge.py --debug --sdf examples/edgecase_1.sdf --txt "_tmp_edgedata/{:}_{:}_{:}.txt.merged" --molid 0 --format txt > _edge_0_results.txt
${PYTHON} src/worker/merge.py --debug --sdf examples/edgecase_1.sdf --txt "_tmp_edgedata/{:}_{:}_{:}.txt.merged" --molid 1 --format txt > _edge_1_results.txt
edge_plot_cost:
${PYTHON} src/worker/plot.py --debug --sdf examples/edgecase_1.sdf --txt _edge_1_results.txt --molidx 1
meh:
# ${PYTHON} src/worker/merge.py --debug --sdf examples/edgecase_1.sdf --txt \
# ${de}0_1_1${ext} \
# ${de}0_2_1${ext} \
# ${de}0_1_2${ext} \
# ${de}0_3_1${ext} \
# ${de}0_2_2${ext} \
# ${de}0_1_3${ext}
# ${PYTHON} src/worker/merge.py --debug --sdf examples/edgecase_1.sdf --txt \
# ${de}2_1_1${ext} \
# ${de}1_2_1${ext} \
# ${de}1_1_2${ext} \
# ${de}1_3_1${ext} \
# ${de}1_2_2${ext} \
# ${de}1_1_3${ext} \
# ${de}1_4_1${ext} \
# ${de}1_3_2${ext} \
# ${de}1_2_3${ext} \
# ${de}1_1_4${ext}
c7o2_make_torsions:
${PYTHON} src/worker/admin.py --sdf ~/db/qm9.c7o2h10.sdf.gz
c7o2_prepare_jobs:
# @${PYTHON} src/worker/worker.py --sdf ~/db/qm9.c7o2h10.sdf.gz --sdftor ~/db/qm9.c7o2h10.torsions --jobcombos "1,1" "2,1" "1,2" "3,1" "2,2" "1,3" "3,2" "2,3" "1,4" "3,3" "2,4" "1,5" > _case1_joblist2.txt
# @${PYTHON} src/worker/worker.py --sdf ~/db/qm9.c7o2h10.sdf.gz --sdftor ~/db/qm9.c7o2h10.torsions --jobcombos "1,1" "2,1" "1,2" "3,1" "2,2" "1,3" "3,2" "2,3" "1,4" > _case1_joblist3_less.txt
# ${PYTHON} src/worker/worker.py --sdf ~/db/qm9.c7o2h10.sdf.gz --sdftor ~/db/qm9.c7o2h10.torsions --jobcombos "1,1" "2,1" "1,2" "3,1" "2,2" "1,3" "3,2" "2,3" "1,4" > _case1_joblist3_less.txt
${PYTHON} src/worker/worker.py --sdf ~/db/qm9.c7o2h10.sdf.gz --sdftor ~/db/qm9.c7o2h10.torsions --jobcombos "1,1" "2,1" "1,2" "3,1" "2,2" "1,3" "3,2" "2,3" "1,4" > _case1_joblist3.2_less.txt
c7o2_TEST_local_worker:
@# ${PYTHON} src/worker/worker.py --sdf ~/db/qm9.c7o2h10.sdf.gz --sdftor ~/db/qm9.c7o2h10.torsions --jobfile _case1_joblist3_cutx.txt
${PYTHON} -u src/worker/worker.py --sdf ~/db/qm9.c7o2h10.sdf.gz --sdftor ~/db/qm9.c7o2h10.torsions --jobfile _case1_joblist_test.txt
c7o2_submit_redis:
${PYTHON} src/worker/communication/redis_submit.py --jobfile _case1_joblist3_less.txt --redis-task case1
c7o2_requeue_redis:
${PYTHON} src/worker/communication/redis_status.py --redis-task case1 --redis-requeue
c7o2_get_redis:
mkdir -p _tmp_dump_case1
${PYTHON} src/worker/communication/redis_getresults.py --redis-task case1
c7o2_merge_keys:
${PYTHON} src/worker/merge.py -j 0 --debug --sdf ~/db/qm9.c7o2h10.sdf.gz --txt _tmp_dump_case1/0_1_1.txt.merged _tmp_dump_case1/0_1_1.txt.merged
@# ${PYTHON} src/worker/merge.py -j 0 --debug --sdf ~/db/qm9.c7o2h10.sdf.gz --txt _ _tmp_dump_case1/32_2_2.txt _tmp_dump_case1/322_2_4.txt _tmp_dump_case1/218_1_2.txt _tmp_dump_case1/398_2_1.txt
@# @find _tmp_dump_case1 -name "*.txt" | ${PYTHON} src/worker/merge.py --debug --sdf ~/db/qm9.c7o2h10.sdf.gz --txtstdin -j 30
c7o2_merge_cost:
${PYTHON} src/worker/merge.py --debug --sdf ~/db/qm9.c7o2h10.sdf.gz --txtfmt "_tmp_dump_case1/{:}_{:}_{:}.txt.merged" --molid 0-499
c7o2_optimize_sqm:
@mkdir -p _tmp_results_data1
${PYTHON} src/worker/quantum.py --debug --sdf ~/db/qm9.c7o2h10.sdf.gz --txtfmt "_tmp_dump_case1/{:}.results" --molid 0-499 -j 10
c7o2_plot:
find _tmp_results_data1 -name "*.results" | ${PYTHON} src/worker/plot.py --readtxt --sdf ~/db/qm9.c7o2h10.sdf.gz