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1104-gather-check_json_files
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v0.1
v0.10.0
v0.10.1
v0.11.0
v0.11.1
v0.12.0
v0.13.0
v0.14.0
v0.15.0
v0.2
v0.2.1
v0.3
v0.4
v0.5
v0.6.0
v0.6.1
v0.7.0
v0.7.1
v0.7.2
v0.7.3
v0.7.4
v0.8.0
v0.8.1
v0.9.0
v0.9.1
v1.0.0
v1.0.0rc0
v1.0.0rc1
v1.0.1
v1.1.0
v1.10.0
v1.11.0
v1.11.1
v1.2.0
v1.3.0
v1.3.1
v1.4.0
v1.5.0
v1.6.0
v1.6.1
v1.7.0
v1.8.0
v1.8.1
v1.9.0
v1.9.1
v1.9.1dev0
-
d1e3abe9d0
Update env
structural_analysis_septop
hannahbaumann
2026-06-02 12:15:58 +02:00 -
62a34dcba2
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
2026-06-02 09:34:23 +00:00 -
53947857b7
fix mypy
hannahbaumann
2026-06-02 11:33:50 +02:00 -
850b1a5b9b
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
2026-06-02 09:12:14 +00:00 -
d9538480c2
Add tests for structural analysis
hannahbaumann
2026-06-02 11:11:44 +02:00 -
14ce7fd3ea
Some updates
hannahbaumann
2026-06-01 15:40:09 +02:00 -
4f4f1a5a1e
Merge branch 'membrane_charge_change' of https://github.com/OpenFreeEnergy/openfe into membrane_charge_change
membrane_charge_change
hannahbaumann
2026-06-01 10:18:24 +02:00 -
2cb287af63
Address review comments
hannahbaumann
2026-06-01 10:18:19 +02:00 -
e95adef8de
DNM: testing pint
maint/test_pint_0.25
Alyssa Travitz
2026-05-29 16:20:33 -07:00 -
e1c101ee73
Add ligand indices to test
hannahbaumann
2026-05-29 14:53:30 +02:00 -
54d4839253
Small fix
hannahbaumann
2026-05-29 12:52:22 +02:00 -
811a1b675a
Fix complex alignment
hannahbaumann
2026-05-29 12:42:02 +02:00 -
14381f9abc
Fix ligand indices mapping
hannahbaumann
2026-05-29 09:43:22 +02:00 -
18f2c72392
Merge branch 'main' into add/contributing
add/contributing
Alyssa Travitz
2026-05-28 08:14:26 -07:00 -
00d3066752
Small fix
hannahbaumann
2026-05-28 15:41:34 +02:00 -
0ae11d9b7c
Small fix
hannahbaumann
2026-05-28 14:45:37 +02:00 -
b0538acead
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
2026-05-28 10:06:16 +00:00 -
ea6e58a6ae
First pass at adding structural analysis to the SepTop protocol
hannahbaumann
2026-05-28 12:04:36 +02:00 -
cc48cbeaad
Merge branch 'main' into membrane_charge_change
Hannah Baumann
2026-05-22 18:10:44 +02:00 -
9facb94274
add news item
maint/remove_element_change_warning
Alyssa Travitz
2026-05-22 08:38:07 -07:00 -
7809d1e16b
remove extraneous test
Alyssa Travitz
2026-05-22 08:33:44 -07:00 -
a5e70f4986
Merge branch 'main' into maint/remove_element_change_warning
Irfan Alibay
2026-05-21 19:57:57 +01:00 -
53470827a4
Switch repeat id assignment from leg to repeat in AFE Protocols (#1948)
main
Irfan Alibay
2026-05-21 17:50:48 +01:00 -
f508d3442e
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
2026-05-21 14:25:50 +00:00 -
7f06c1cc54
Split of water and ion into separate functions
hannahbaumann
2026-05-21 16:24:56 +02:00 -
f1ca989e92
Get ion parameters from ff if no ions present in system
hannahbaumann
2026-05-21 15:47:39 +02:00 -
b32a57568f
Merge branch 'main' into htf_speed
htf_speed
Josh Horton
2026-05-19 11:50:33 +01:00 -
1c218a29ee
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
2026-05-18 14:55:42 +00:00 -
403d38e02f
Initial test at what we may need to change to support charge changes for explicitly solvated systems
hannahbaumann
2026-05-18 16:50:08 +02:00 -
cb10892e79
Updated CHANGELOG for 1.11.1 (#1973)
v1.11.1
Alyssa Travitz
2026-05-01 19:32:51 -07:00 -
311d821186
update example notebooks pin
release/v1.11.0
Alyssa Travitz
2026-05-01 12:39:08 -07:00 -
246c082353
docs: add blurb to release notes (#1970)
Alyssa Travitz
2026-04-30 12:04:11 -07:00 -
fa74a35f02
speed up cli responsiveness (#1972)
Alyssa Travitz
2026-04-30 11:33:13 -07:00 -
3c83972143
fix typo in installation docs (#1971)
Alyssa Travitz
2026-04-30 10:17:34 -07:00 -
d60fb8e5fe
update installation restrictions (#1969)
Alyssa Travitz
2026-04-29 14:04:21 -07:00 -
d911b11ea4
Merge branch 'main' into htf_speed
Josh Horton
2026-04-29 11:40:39 +01:00 -
db379890b2
release prep for v1.11.0 (#1967)
v1.11.0
Alyssa Travitz
2026-04-28 11:10:16 -07:00 -
dcebd36928
update comment in env
Alyssa Travitz
2026-04-28 10:19:32 -07:00 -
e0a6c4b161
update example notebook tag
Alyssa Travitz
2026-04-28 09:45:06 -07:00 -
cde06d42e1
Updated CHANGELOG for 1.11.0
Alyssa Travitz
2026-04-28 09:32:30 -07:00 -
6f2154cb1d
fix code formatting
Alyssa Travitz
2026-04-27 14:16:07 -07:00 -
7b6117e738
update release prep template
Alyssa Travitz
2026-04-27 12:47:23 -07:00 -
8828e13f0b
add PR links
Alyssa Travitz
2026-04-27 12:40:16 -07:00 -
8601822716
Updated CHANGELOG for 1.11.0
Alyssa Travitz
2026-04-27 12:33:17 -07:00 -
42562cbab7
Merge branch 'main' into htf_speed
Josh Horton
2026-04-28 15:11:03 +01:00 -
1acb1eb14d
Merge branch 'main' into maint/remove_element_change_warning
Hannah Baumann
2026-04-28 16:07:16 +02:00 -
7bc31e1df5
Fix 1-4 interpolation for core-dummy interactions (#1856)
Josh Horton
2026-04-28 15:05:48 +01:00 -
e599f413d0
Merge branch 'main' into maint/remove_element_change_warning
Hannah Baumann
2026-04-28 09:37:06 +02:00 -
82558ea7cd
update changelog for perses deprecation planned in v1.12 (#1966)
Alyssa Travitz
2026-04-27 12:29:20 -07:00 -
403ecbd794
Add CLI septop gather tests for current SepTop AnalysisUnit behaviour (#1960)
Irfan Alibay
2026-04-27 19:19:57 +01:00 -
301cc71386
remove warning for element changes
Alyssa Travitz
2026-04-27 11:08:59 -07:00 -
8d229cffe3
membrane CLI support (#1896)
Alyssa Travitz
2026-04-27 09:05:43 -07:00 -
dd7b9febbc
Switch multistate data to use a specific version's DOI (#1959)
Irfan Alibay
2026-04-27 17:01:24 +01:00 -
909d29ad25
Plain MD restart support (#1884)
Josh Horton
2026-04-27 16:04:28 +01:00 -
be6cd88414
Add resume support to SepTop (#1949)
Irfan Alibay
2026-04-24 14:55:18 +01:00 -
fc6689eaf1
User guide updates membrane (#1933)
Hannah Baumann
2026-04-24 14:03:06 +02:00 -
90846148c9
update systems and components docs for completeness (#1954)
Alyssa Travitz
2026-04-24 04:17:31 -07:00 -
e6dd981b11
Update resume data zenodo hash (#1957)
Irfan Alibay
2026-04-24 11:33:08 +01:00 -
c81d27cf0d
Add Analysis unit for Septop (#1937)
Irfan Alibay
2026-04-24 10:00:06 +01:00 -
7959cc6e74
Only warn if forces mismatch in hash check (#1914)
Irfan Alibay
2026-04-22 18:21:59 +01:00 -
8c088e7ada
Rename Ashley Mitchell in CITATION.cff (#1951)
Ashley Mitchell
2026-04-21 15:58:32 +10:00 -
f0a407497c
Merge branch 'main' into htf_speed
Hannah Baumann
2026-04-20 11:23:48 +02:00 -
18a6f0ae1a
update version
update_authors
Alyssa Travitz
2026-04-17 09:21:19 -07:00 -
12f4210aec
update authors in CITATION.cff
Alyssa Travitz
2026-04-17 09:20:05 -07:00 -
ed1a016b3d
Merge branch 'main' into remove_perses
remove_perses
Alyssa Travitz
2026-04-17 09:52:54 -05:00 -
b501e2ed3c
Add validate method for SepTop (#1946)
Irfan Alibay
2026-04-17 15:45:33 +01:00 -
8cc206b937
remove perses atommapper and scorer
Alyssa Travitz
2026-04-16 16:16:59 -07:00 -
528a59764f
Septop move files (#1932)
Irfan Alibay
2026-04-16 21:06:27 +01:00 -
0af4cab4ed
Add membrane support to OpenFE Protocols (#1561)
Hannah Baumann
2026-04-16 20:06:11 +02:00 -
0978b4dd07
Mark espaloma test as xfail for issue #1940 (#1941)
Irfan Alibay
2026-04-16 17:59:57 +01:00 -
c60db0685a
SepTop: slightly refactor
_executecalls (#1930)Irfan Alibay
2026-04-09 11:21:39 +01:00 -
fab07ca639
fix prepare message for RFE (#1915)
Irfan Alibay
2026-04-08 21:04:15 +01:00 -
7654820009
Add ahfe resume test to be integration (#1931)
Irfan Alibay
2026-04-08 20:22:40 +01:00 -
41f1684706
bump openmm to v8.4 (#1909)
Alyssa Travitz
2026-04-07 14:26:54 -07:00 -
5544db53f9
[pre-commit.ci] pre-commit autoupdate (#1916)
pre-commit-ci[bot]
2026-04-07 09:09:50 -07:00 -
dd2ee4bbd2
Simplify how to install correct cuda-version (#1910)
septop-resume
Mike Henry
2026-04-01 10:27:26 -07:00 -
c2297d5a44
update links in PR templates (#1907)
Alyssa Travitz
2026-03-31 07:42:38 -07:00 -
09d629a199
ruff format code in docstrings (#1908)
Alyssa Travitz
2026-03-31 07:27:22 -07:00 -
adb19162b5
Release v1.10.0 (#1902)
v1.10.0
Alyssa Travitz
2026-03-30 16:07:38 -07:00 -
8fcd47b4df
Update the userguide CLI docs to mention resuming (#1878)
Irfan Alibay
2026-03-30 22:47:02 +01:00 -
2f2aa9e26d
Fix typo in quickrun execution error message. (#1906)
Irfan Alibay
2026-03-30 15:53:07 +01:00 -
ec0a1131ce
CI: add feedstock build test (#1905)
Alyssa Travitz
2026-03-30 07:33:00 -07:00 -
456e9c40c1
unify CI runner naming conventions (#1904)
Alyssa Travitz
2026-03-27 13:05:05 -07:00 -
a1e2273360
update feedstock CI test for v1 (#1900)
Alyssa Travitz
2026-03-26 15:59:46 -07:00 -
a15edcc441
Modify quickrun to allow resuming (#1848)
Irfan Alibay
2026-03-26 16:37:25 +00:00 -
421c9a0aa7
min pin interchange (#1901)
Alyssa Travitz
2026-03-26 07:09:26 -07:00 -
ad1033fe32
quickrun testing: check default filename creation (#1898)
Alyssa Travitz
2026-03-25 14:33:13 -07:00 -
cd17b547b6
tests: migrate from using deprecated
tmpdirto preferredtmp_path(#1873)Alyssa Travitz
2026-03-24 07:10:21 -07:00 -
461bf6017e
Fixing various typos (#1882)
Irfan Alibay
2026-03-20 01:11:03 +00:00 -
c5a27ae226
update abfe test data (#1862)
Alyssa Travitz
2026-03-19 14:41:10 -07:00 -
81da72f393
Don't use the CUDA platform by default in tests (#1881)
Irfan Alibay
2026-03-19 20:52:14 +00:00 -
ee5a558fbc
Add resuming support in AFE Protocols (#1808)
Irfan Alibay
2026-03-17 12:41:34 +00:00 -
d69baa614b
Use GitHub API to fetch latest release/version (#1870)
Mike Henry
2026-03-10 14:52:07 -07:00 -
1055bd08dc
Merge branch 'main' into htf_speed
Alyssa Travitz
2026-03-10 08:45:01 -07:00 -
a72e1354bf
[pre-commit.ci] auto fixes from pre-commit.com hooks
v1.9.1dev0
pre-commit-ci[bot]
2026-03-09 18:28:13 +00:00 -
028e4425b9
Merge branch 'main' into membrane_prototype
Alyssa Travitz
2026-03-09 11:26:47 -07:00 -
031e13ccd1
Add resume support to HybridTop simulation unit (#1774)
Irfan Alibay
2026-03-09 16:12:35 +00:00 -
375e26b61c
Merge branch 'main' into membrane_prototype
Irfan Alibay
2026-03-09 10:43:15 +00:00 -
6c0ea0fdef
small typing fix to make mypy happy (#1865)
Alyssa Travitz
2026-03-06 11:49:39 -08:00 -
c2a6467548
Adapt gather RFE membrane component types
hannahbaumann
2026-03-06 10:25:50 +01:00