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annotate test-data/NEQGamma_outp.txt @ 3:9ca30ad95444 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
author chemteam
date Fri, 13 Nov 2020 19:37:55 +0000
parents 6f2029791c94
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
3
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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diff changeset
1 #x force_integral frict_coeff wdiss corrected_force_integral
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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3 0.00000200 -0.00392321 -309.80490686 -0.00000031 -0.00392290
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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4 0.00000400 -0.00600385 -1433.31122481 -0.00000205 -0.00600180
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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5 0.00000600 -0.00840497 -1302.42266399 -0.00000479 -0.00840018
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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6 0.00000800 -0.01081599 -696.00283593 -0.00000679 -0.01080921
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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7 0.00001000 -0.01276543 59.67135417 -0.00000742 -0.01275801
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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8 0.00001200 -0.01395301 200.26534006 -0.00000716 -0.01394585
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9 0.00001400 -0.01428272 -211.00314767 -0.00000717 -0.01427554
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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10 0.00001600 -0.01390386 -299.86397145 -0.00000769 -0.01389617
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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11 0.00001800 -0.01311337 706.27695160 -0.00000728 -0.01310609
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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12 0.00002000 -0.01220919 2436.13821354 -0.00000414 -0.01220505
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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13 0.00002200 -0.01144642 3505.21213240 0.00000181 -0.01144822
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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14 0.00002400 -0.01105948 2809.74173435 0.00000812 -0.01106760
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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15 0.00002600 -0.01123787 993.11451262 0.00001192 -0.01124979
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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18 0.00003200 -0.01506203 141.25051892 0.00001217 -0.01507420
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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19 0.00003400 -0.01675665 -363.71528632 0.00001195 -0.01676860
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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36 0.00006800 -0.01456203 334.25351485 -0.00000108 -0.01456096
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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38 0.00007200 -0.01700283 1250.72698300 0.00000181 -0.01700464
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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39 0.00007400 -0.01850442 1051.23806218 0.00000412 -0.01850854
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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43 0.00008200 -0.02077116 1078.66842032 0.00000107 -0.02077223
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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49 0.00009400 -0.01829684 125.57269254 0.00001284 -0.01830967
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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50 0.00009600 -0.01933400 173.04677203 0.00001314 -0.01934713
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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51 0.00009800 -0.02061627 38.14199457 0.00001335 -0.02062962
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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59 0.00011400 -0.01068666 239.99423089 0.00000109 -0.01068776
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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61 0.00011800 -0.00937474 1593.45081266 0.00000465 -0.00937939
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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62 0.00012000 -0.00963019 2144.52398093 0.00000839 -0.00963857
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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74 0.00014400 -0.01894530 -136.33782409 -0.00000031 -0.01894499
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
75 0.00014600 -0.01884929 1692.89613965 0.00000125 -0.01885054
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
76 0.00014800 -0.01750485 2974.81823090 0.00000591 -0.01751076
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
77 0.00015000 -0.01532342 2642.88373319 0.00001153 -0.01533495
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
78 0.00015200 -0.01295535 913.24280375 0.00001509 -0.01297044
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
79 0.00015400 -0.01100340 -927.03460327 0.00001507 -0.01101847
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
80 0.00015600 -0.00985920 -1689.34471443 0.00001246 -0.00987166
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
81 0.00015800 -0.00966688 -1332.07133205 0.00000944 -0.00967631
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
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82 0.00016000 -0.01029419 -793.99131765 0.00000731 -0.01030150
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
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83 0.00016200 -0.01132573 -941.55813718 0.00000557 -0.01133130
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
84 0.00016400 -0.01208447 -1038.93906805 0.00000359 -0.01208806
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
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85 0.00016600 -0.01209668 -2451.04087672 0.00000010 -0.01209679
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
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86 0.00016800 -0.01109858 -1619.20548854 -0.00000397 -0.01109462
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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parents: 2
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87 0.00017000 -0.00915750 -1037.16157762 -0.00000662 -0.00915087
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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88 0.00017200 -0.00686287 -505.22323695 -0.00000817 -0.00685471
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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89 0.00017400 -0.00489099 169.23053990 -0.00000850 -0.00488249
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
chemteam
parents: 2
diff changeset
90 0.00017600 -0.00385466 1119.27836540 -0.00000721 -0.00384744
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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parents: 2
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91 0.00017800 -0.00413820 2035.34756564 -0.00000406 -0.00413414
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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parents: 2
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92 0.00018000 -0.00577393 2281.35445610 0.00000026 -0.00577419
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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parents: 2
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93 0.00018200 -0.00843098 1475.48961051 0.00000402 -0.00843500
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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94 0.00018400 -0.01147212 132.45287134 0.00000562 -0.01147774
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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95 0.00018600 -0.01409490 -616.86762340 0.00000514 -0.01410004
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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96 0.00018800 -0.01561112 -391.31151887 0.00000413 -0.01561525
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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97 0.00019000 -0.01567912 413.81613798 0.00000415 -0.01568328
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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98 0.00019200 -0.01440515 1254.39214820 0.00000582 -0.01441097
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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99 0.00019400 -0.01231202 1786.35191510 0.00000886 -0.01232088
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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100 0.00019600 -0.01014927 1765.17722675 0.00001241 -0.01016169
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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101 0.00019800 -0.00865789 1160.67458116 0.00001534 -0.00867323
9ca30ad95444 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1c3c88c7395f2e84cbc533199406aadb79c5c07"
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102 0.00020000 -0.00832999 80.82726004 0.00001658 -0.00834657