f424a27d32
Merge pull request #314 from OrderN/release-1.3
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Release 1.3
2024-02-29 12:39:45 +00:00
20cf4a999b
Update version number in files
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Only needed in README.md and docs/conf.py
2024-02-28 15:52:23 +00:00
130b790427
Merge branch 'develop' into release-1.3
2024-02-28 15:50:49 +00:00
64ee0cc06c
Merge pull request #335 from OrderN/f-change-system-make
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Changed default system.make behaviour, tidied up files
2024-02-28 15:31:08 +00:00
47195e3370
Simplified young and kathleen system.make names
2024-02-28 09:01:42 +00:00
a120d84f79
Changed default system.make behaviour, tidied up files
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As well as defaulting to system.make (no automatic hostname)
I removed unneeded variables from system.make and tweaked
the documentation
2024-02-27 12:19:47 +00:00
05ba8f6861
Merge pull request #331 from OrderN/308-use-libxc
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Update kathleen system make file
2024-02-20 17:06:42 +00:00
a0acfc97aa
Merge pull request #333 from OrderN/drb-update-manual
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Updates to fix RTD and add information on restarting
2024-02-20 16:59:11 +00:00
172fc39c70
Updates to fix RTD and add information on restarting
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Also include tweaks to Spack info to fix links
2024-02-20 15:51:00 +00:00
3bb7639e66
Merge pull request #319 from OrderN/f-variable-temperature-exit-cases
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Properly abort the calculation if wrong method for variable temperatu…
2024-02-20 11:50:22 +01:00
0cb9fc3382
Correct order of compile flags
2024-02-20 10:43:54 +00:00
b4ecb073bb
Update kathleen system make file
2024-02-20 09:44:10 +00:00
a3d3d8b208
Merge pull request #330 from OrderN/f-document-H-padding
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Updated manual entry for padding of matrices
2024-02-20 17:22:10 +09:00
301425df78
Updated manual entry for padding of matrices
2024-02-19 11:52:56 +00:00
cfafeb3587
Merge pull request #263 from OrderN/tk-spack-install-docs
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Add documentation for installing with Spack
2024-02-19 10:26:49 +00:00
b10828e265
Use of leqi function to check variable temperature method (initial_read_module.f90).
2024-02-16 18:02:04 +01:00
5bae10a0ef
Merge pull request #328 from OrderN/299-memory-error-associated-with-libxc-module
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Correct array references and allocation in LibXC modules
2024-02-16 13:49:32 +00:00
1741c4d0dd
Merge pull request #318 from OrderN/f-extxyz-static-opt-optcell
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Add extended XYZ file output for static run and structural optimization
2024-02-16 14:49:41 +09:00
a1ef392383
Correct array references and allocation in LibXC modules
2024-02-15 16:03:50 +00:00
0cf3426011
Moved check of variable temperature method to initial_read_module.f90.
2024-02-08 14:57:16 +09:00
7062fcf197
Correct using previous initial_read_module.f90 in this branch
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If copy initial_read_module.f90 from develop branch,
some new changes from other branch will be also appear in this branch.
2024-02-08 14:38:38 +09:00
0dfa4abfac
Do not change the format of initial_read_module.f90 from develop
2024-02-08 14:18:25 +09:00
e99b0d0173
XYZfreq default value
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MDfreq for md
1 for other runtype
2024-02-08 14:11:51 +09:00
a25f89ef4e
Added XYZfreq to runtypes for controling the frequnce of writing extxyz file
2024-02-08 14:07:26 +09:00
861baf7237
Properly abort the calculation if wrong method for variable temperature is set (control.f90).
2024-02-06 14:56:52 +09:00
78325c916b
Merge pull request #316 from AugustinLu/f-fix-temperature-change-rate
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Corrected the expression for the temperature change rate (control.f90).
2024-02-02 23:06:43 +09:00
58dbcc4291
Corrected the expression for the temperature change rate (control.f90).
2024-02-02 14:17:08 +09:00
9bfeb28991
Merge pull request #253 from AugustinLu/f-variable-temperature
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Implementation of variable temperature
2024-01-30 14:54:43 +09:00
9186b164db
Added call to io_assign.
2024-01-29 10:48:34 +09:00
6b64418913
Reverted line removal in md_misc_module.f90.
2024-01-29 10:44:07 +09:00
8e776215a6
Merge branch 'develop' into f-variable-temperature
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# Conflicts:
# src/initial_read_module.f90
2024-01-26 18:25:09 +09:00
06826b6d29
Reverted the removal of MD.BerendsenEquil section.
2024-01-26 18:13:57 +09:00
989d81df1c
Removed changes in the documentation related to Berendsen thermostat/barostat, which were mistakenly included in this branch.
2024-01-26 18:12:43 +09:00
8e21abcf5f
Merge pull request #309 from AugustinLu/f-xyz-force-format
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Change the format of the forces written in extXYZ output
2024-01-26 10:20:37 +09:00
5ba551da3e
Merge pull request #307 from OrderN/306-non-halo-atom-error-in-set_bucket_modulef90
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Change distance criteria to be consistent
2024-01-25 15:55:04 +00:00
e409e02b36
Correct modification in control.f90
2024-01-24 17:28:40 +09:00
166c680a38
Change distance criteria to be consistent
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In finding matrix elements, we now check for r2 < rcut2 - RD_ERR
in all places (before we sometimes used a locally defined
tolerance, and in some places we had + instead of -)
2024-01-18 15:03:05 +00:00
1c1d30f004
Added extxyz file output for run types
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structural optimization with cell optimization:
cell_sqnm, full_sqnm, cell_cg_run, full_cg_run_single_vector
2024-01-18 17:06:59 +09:00
e6bb43441d
Added extxyz file output for run types of static and structural optimization(cg_run, lbfgs, and sqnm)
2024-01-18 16:46:47 +09:00
7956f56a67
Merge pull request #303 from OrderN/tk-makefile-linkflags
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Fix order of flags in Makefile
2024-01-16 14:49:11 +00:00
4959e34f93
Merge pull request #292 from OrderN/tk-ci-test-multiply-kernels
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Test all multiply kernels in CI
2024-01-16 14:48:35 +00:00
08eeef91a6
Merge pull request #302 from OrderN/289-problem-with-starting-conquest-compiled-with-gcc-v13-possibly-only-on-mac
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Compile pseudo_tm_info.f90 without optimisation
2024-01-16 14:01:07 +00:00
b74c7c55e0
Fix order of flags
2024-01-12 15:04:58 +00:00
6c3905bc8c
Compile pseudo_tm_info.f90 without optimisation
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This seems to fix a strange issue with GCC13 on Mac
2024-01-11 15:27:22 +00:00
e1759e68c1
Merge pull request #297 from OrderN/f-output-multiply-kernel
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Add ID strings to matrix multiplication kernels and write out
2024-01-11 09:06:38 +00:00
4939b8bb1b
Merge pull request #298 from OrderN/f-add-extra-scaling-cases
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Extended scaling up to 262,144 atom case
2024-01-10 11:37:51 +00:00
30748d6738
Merge branch 'f-variable-temperature-restart' into f-variable-temperature
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# Conflicts:
# src/initial_read_module.f90
# src/md_control_module.f90
2024-01-05 10:47:32 +09:00
295402be5a
Added gcopy to properly read the current thermostat temperature in a restart run.
2024-01-04 18:34:09 +09:00
cf8d222eac
Checked consistence with develop branch.
2023-12-26 13:33:46 +09:00
75a667794d
Merge remote-tracking branch 'origin/develop' into f-variable-temperature
2023-12-25 13:08:27 +09:00
David Bowler