6bc945abb0
Deprecate gamessAscii from all files including nexus
2020-10-14 11:05:00 -05:00
6bc117c2cc
finish updating labs to python3
2020-02-03 11:30:29 -05:00
6d052c0d26
Require Python3
2020-01-08 12:52:22 -05:00
ec82f961cd
update excited state lab
2019-08-27 16:45:11 -04:00
2516f68117
update nexus input files for lab 5
2019-02-04 16:48:33 -05:00
779148d00f
nexus: fix seekpath availibility
2019-01-10 12:56:59 -05:00
3fba89cc29
Delete extra files
2018-12-03 14:06:16 -05:00
3331cb0fa4
Delete extra files
2018-12-03 14:03:19 -05:00
83a06e4670
Final changes
2018-12-03 13:58:19 -05:00
5d78aa2bc3
Cleanup and bug fixes
2018-11-30 18:39:21 -05:00
f5c7747afb
Correct spelling errors across entire source
2018-10-10 19:58:16 -04:00
92ee2001a4
Remove truncate/buffer from condensed matter lab.
2018-07-05 14:21:15 -04:00
03fd8e42b8
Fixes pseudopotentials and basis set in the input files for the Labs.
2017-02-21 13:14:03 -05:00
3719ade8d2
labs: slides for basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6990 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-07 14:28:00 +00:00
a154930681
lab: molecules lab clean up
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tweaked dmc_walker.xml parameters
clean up multi-determinant folder
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6988 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 22:11:45 +00:00
c673bc8fb4
labs: revert oxygen atom input files (fix rev 6944)
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6986 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 21:30:09 +00:00
13bb3f3ce5
labs: increase ecut for oxygen dimer
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6985 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 21:24:57 +00:00
4f6c1c8fa6
labs: update oxygen dimer reference data
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6984 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 21:23:28 +00:00
432b403de5
labs: update ecut for oxygen atom
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6983 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 21:19:44 +00:00
1a43a82ac1
labs: update atom reference files for basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6982 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 21:18:51 +00:00
1ee871665b
labs: update jobrun_vesta to account for short time limit on qmcpack queue
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6981 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 19:12:28 +00:00
2915a05a46
ALCF slides
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6980 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 04:33:25 +00:00
74f0b75ae6
labs: update for new qmcpack queue on Vesta
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6979 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-06 02:22:55 +00:00
15ff65e4a4
fixes to ex2 in lab3
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6978 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-05 21:36:18 +00:00
967a2f7485
more fixes to lab3, walker pop study
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6977 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-04 01:32:11 +00:00
1f58f4a6b0
fixing lab3 population test
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6976 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-04 01:08:35 +00:00
b92cb7905d
added references wavefunction for walker population directory in lab3
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6975 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-04 00:53:13 +00:00
eda6d8c919
fixes to timestep study in lab3
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6974 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-04 00:37:50 +00:00
fa632dbb79
fixed optm.xml in lab 3
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6972 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-04 00:20:55 +00:00
8d401c3881
more fixes for lab3
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6971 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-04 00:17:34 +00:00
775ae7de38
another fix to lab3 gamess files
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6969 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-04 00:00:33 +00:00
ba852b5450
fixed lab3 gamess files
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6968 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-03 23:58:50 +00:00
cacdca256c
lab: rename directories
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6967 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-03 18:14:18 +00:00
f54ee32fb1
lab: molecules lab ex3 clean up
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6965 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-03 17:58:31 +00:00
31fa871662
lab: add a light (outline) version of molecules lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6964 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-06-02 00:28:32 +00:00
f295a606b4
labs: reference files for dimer calculations in basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6956 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-31 16:36:26 +00:00
02a30d194f
labs: update to dimer script for basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6950 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-27 18:48:55 +00:00
18abefd1c9
labs: update atom reference files for basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6944 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-27 17:19:05 +00:00
e2c24636f2
labs: use smaller box to speed up dft
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6933 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-20 19:25:56 +00:00
f3b7faa6be
labs: modernize nexus script for "your system" example
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6931 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-19 15:52:09 +00:00
ed6ba09c50
labs: update nexus usage in condensed matter lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6930 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-19 15:39:08 +00:00
8b2a80cbab
labs: rename directory
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6928 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-19 13:17:20 +00:00
bfb42b3fe5
labs: ``workstation'' version of molecular lab
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folders are reorganized to follow exercise structure in manual
issues are:
1) origin of hydrogen pseudopotential is unclear
2) DFT functional test section is time-consuming and repeatitive.
Best to have an automatic script
3) ppconvert usage not specified
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6926 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-19 03:46:32 +00:00
f6343ea1a4
labs: update jobrun_vesta to work with rungms and convert4qmc
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6923 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-18 14:44:57 +00:00
41d260ccd7
labs: small change
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6915 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-17 19:03:24 +00:00
9ebdf46f37
labs: updated qmc input files for basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6914 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-17 17:20:39 +00:00
5e326f7cc0
labs: fix typo in jobrun_vesta
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6911 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-17 14:56:20 +00:00
09791d455b
labs: update atom DFT inputs for basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6910 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-17 14:55:45 +00:00
9e25e9beab
labs: ppconvert now works with jobrun_vesta
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6909 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-17 14:17:31 +00:00
2d9bfd51f4
labs: update to dimer script for basics lab
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git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6904 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-05-16 18:39:10 +00:00
anbenali