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1f67f9f816
Bump numpy from 1.14.5 to 1.22.0
dependabot/pip/numpy-1.22.0
dependabot[bot]
2026-07-10 03:12:53 +00:00
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9bae718c02
fix wham2d sampling regions with inf energy
master
daniel
2020-09-07 16:26:43 +02:00
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b2ba8b8c66
skip wham if already exists
daniel
2020-07-28 12:19:48 +02:00
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1ea044ea21
increase WHAM borders
daniel
2020-07-06 12:54:22 +02:00
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961fa95f61
do not overwrite tmp pmfs
daniel
2020-07-06 11:47:18 +02:00
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4f38e2a780
reproduceable tmp pmfs
daniel
2020-07-06 11:33:28 +02:00
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4b2a12f742
Merge branch 'master' of https://github.com/danijoo/adaptiveumbrella
Daniel Bauer
2019-08-27 13:50:47 +02:00
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37d261638f
allow 1 or 0 for mask
Daniel Bauer
2019-08-27 13:47:08 +02:00
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37e900dd91
wham now uses automask
Daniel Bauer
2019-08-16 14:23:47 +02:00
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3f5100b779
function to exclude frames
Daniel Bauer
2019-08-16 14:10:00 +02:00
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074d399984
wham2d can now hide some output when verbose is set to False
Daniel Bauer
2019-07-31 13:10:14 +02:00
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f25288e4f5
Update __init__.py
Daniel Bauer
2019-07-16 13:00:15 +02:00
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e226289cdd
Update wham2d.py
Daniel Bauer
2019-07-16 12:59:49 +02:00
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a076a8de87
set temperature for wham
Daniel Bauer
2019-07-16 12:57:18 +02:00
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c4ca1b4cc4
version
Daniel Bauer
2018-06-27 11:20:32 +02:00
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7b3ca36061
fix wham2d restart using data out of wham-2d bonds
Daniel Bauer
2018-06-27 11:18:17 +02:00
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093581656a
fix borders
Daniel Bauer
2018-06-25 14:55:39 +02:00
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2a71da1059
wham2d now uses minimal dimensios for wham exec
Daniel Bauer
2018-06-21 11:52:50 +02:00
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2805169885
error code fix
Daniel Bauer
2018-06-20 22:50:28 +02:00
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4ed88297d4
wham exit code
Daniel Bauer
2018-06-20 17:23:55 +02:00
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f330798c84
generalized wham2d impl
Daniel Bauer
2018-06-20 14:57:47 +02:00
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3e05262c22
remove non-ascii char from description
danijoo
2018-06-20 10:59:16 +02:00
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1da7f7a5f8
Update README.md
danijoo
2018-06-20 10:58:47 +02:00
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1086ab2ec7
readme fix
Daniel Bauer
2018-06-18 09:45:31 +02:00
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17ff1230c7
Merge branch 'master' of https://github.com/danijoo/adaptiveumbrella
Daniel Bauer
2018-06-18 09:41:28 +02:00
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9a6f6f28c5
version up
Daniel Bauer
2018-06-18 09:40:30 +02:00
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e52f8738d1
flag to reset energy after each cycle
Daniel Bauer
2018-06-18 09:39:58 +02:00
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2fb3c605ea
Update README.md
danijoo
2018-06-17 22:42:43 +02:00
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0c24b8b91f
Update README.md
danijoo
2018-06-17 22:42:12 +02:00
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240d2b0028
Merge branch 'master' of https://github.com/danijoo/adaptiveumbrella
Daniel Bauer
2018-06-17 22:40:31 +02:00
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510cc6f04b
example
Daniel Bauer
2018-06-17 22:39:35 +02:00
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e796aadc92
Update README.md
danijoo
2018-06-17 14:05:52 +02:00
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d7030d1441
Create .travis.yml
danijoo
2018-06-17 14:01:44 +02:00
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f905853d29
requirements.txt
Daniel Bauer
2018-06-17 14:01:18 +02:00
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3187ee7345
some bugfixes
Daniel Bauer
2018-06-17 13:56:50 +02:00
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025f397bc1
only sample neighboring windows
Daniel Bauer
2018-06-17 11:54:25 +02:00
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0c2cd3fc0a
Merge branch 'master' of https://github.com/danijoo/adaptiveumbrella
Daniel Bauer
2018-06-17 10:55:45 +02:00
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0cce09b213
update gromacs/wham2d example for dialanine
Daniel Bauer
2018-06-17 10:55:28 +02:00
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f92099dde7
Update README.md
danijoo
2018-06-17 10:26:39 +02:00
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e298515a63
remove unicode char
Daniel Bauer
2018-06-17 10:24:01 +02:00
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f7255959cf
Update README.md
danijoo
2018-06-17 10:22:35 +02:00
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a4125a8771
remove idea folder
Daniel Bauer
2018-06-17 10:10:06 +02:00
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778e2d08df
refractoring
Daniel Bauer
2018-06-17 10:08:55 +02:00
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65fc1f6c35
first running version
Daniel Bauer
2018-06-17 09:33:16 +02:00
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4ed7ea9410
asd
Daniel Bauer
2018-06-16 15:29:44 +02:00
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8eb49bad8f
WHAM2DRunner implementation
Daniel Bauer
2018-06-16 15:13:50 +02:00
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591193b5c4
some refractoring and unit testing, now also works with more then 2 cvs
Daniel Bauer
2018-06-16 13:22:56 +02:00
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ddd874cd57
initial commit
Daniel Bauer
2018-06-16 10:46:38 +02:00