Path |
Digest |
Size |
alchemlyb/__init__.py |
sha256=jPurmH1Uuqma2l8vQU440tTLsa3OdC4TmDx7f42yEvA
|
1776 |
alchemlyb/_version.py |
sha256=s-4oR0VhfbCspHdkAnjFkJx74OCzsENi32bW5yeNMCg
|
497 |
alchemlyb/convergence/__init__.py |
sha256=wIeSJJhXJytdWPKp0Ktu-2FojSoRXgQitqCmFdpHBw8
|
77 |
alchemlyb/convergence/convergence.py |
sha256=1ioABdlMFQ1kEzPX35QfJYJLQGInG7W_5zegzMjAKu0
|
12546 |
alchemlyb/convergence/pade.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
alchemlyb/estimators/__init__.py |
sha256=EykrXnjpBNY8A_rWZyhzXvxh7xY447lCkVujaytOIOU
|
203 |
alchemlyb/estimators/bar_.py |
sha256=vxYWC4m39CNfsGL2ath-yLmrCVTJy5FgstNKEkTzMeE
|
5216 |
alchemlyb/estimators/base.py |
sha256=_erstciwkbJoB4JaHef4C2gvJS4IA_t3T7XZM5vdhvQ
|
410 |
alchemlyb/estimators/mbar_.py |
sha256=BHjl09QqTmYCGgWjDP9sUIzp3vo8bXtevaiXxnJyR70
|
4884 |
alchemlyb/estimators/ti_.py |
sha256=zPGQyM8xXJthhu-XCrXsfPTgvCrwhoZcGsFe3EqPx8E
|
6024 |
alchemlyb/estimators/ti_gaussian_quadrature_.py |
sha256=nAPeG7DjzgSU_OXE-Cw2wIUaF7pQK6EXnzHQ9LrvoMk
|
11822 |
alchemlyb/parsing/__init__.py |
sha256=UPnbEIy5f-5699c6fvPOhv7BfgY2HD_fIqQF08DmIRA
|
1195 |
alchemlyb/parsing/amber.py |
sha256=ys7aFBZBZRpBUopTgB76lozETCGCkYLEOjxOUs3hEgE
|
15731 |
alchemlyb/parsing/gmx.py |
sha256=pAk-lhGRDV6CdIrXNwdunUUPMBwnR4KgJkVl_yzGhaI
|
18526 |
alchemlyb/parsing/gomc.py |
sha256=xENb5fJ5ARUcRR8T8MLymTdPtQK_hCd5UCu0aI78Lzk
|
6905 |
alchemlyb/parsing/namd.py |
sha256=gx3hDJbXQpdX-puhUZ6Maxvqm51QvGSsP6XbfMIp4Eg
|
17739 |
alchemlyb/parsing/parquet.py |
sha256=lrfJOd8QpnPAnteFi-JDjjE3DDEcKj6t-HO1uKqJIg0
|
3247 |
alchemlyb/parsing/util.py |
sha256=roAHqNsGqPXRJ8KZGCxtD8yHjhAq9_As4aII1pzKVP8
|
3180 |
alchemlyb/postprocessors/__init__.py |
sha256=_7JnN11U4qms5p9r99CL1vKHh2vVzQZH85tdbL0TawE
|
27 |
alchemlyb/postprocessors/units.py |
sha256=JJZJ2775nYZ-NYLwJch_XTJM4yzzgGG2h6iavl8TD-M
|
3719 |
alchemlyb/preprocessing/__init__.py |
sha256=arbVzek4UZUYzyaDapvWgelaFIm6Ykm-VF7SWSIuvCU
|
513 |
alchemlyb/preprocessing/subsampling.py |
sha256=kqyvLT9d91BS2VRajScS_33B5Wrj2xKQf2Js-4n939M
|
20197 |
alchemlyb/tests/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
alchemlyb/tests/conftest.py |
sha256=AB4d8QkPEYz5Eq1lkhM351PSCBtr43VcR3ow9z8VpVc
|
7424 |
alchemlyb/tests/test_convergence.py |
sha256=wBZcv5zEoCdWa98IRO5gVgX_Kf7GICCG7HeI3aFq4Bo
|
3360 |
alchemlyb/tests/test_fep_estimators.py |
sha256=rCJjeEERPR9A-dZWgWXarudK2otI0639F9t0kxFs5BE
|
5274 |
alchemlyb/tests/test_import.py |
sha256=BFRF0D5aOFXtGGZKJ9m-vkPI7my_wUZemVoLmuZYYtY
|
81 |
alchemlyb/tests/test_preprocessing.py |
sha256=RzlEkvIKXTbE8Uv88AuC4lID53Ghym6mWvyW3HBD6Es
|
19462 |
alchemlyb/tests/test_ti_estimators.py |
sha256=ZEL7kKTEaYkP6vJqaN6IJ3AbFaE4YrMuEFbO4OboTww
|
5504 |
alchemlyb/tests/test_ti_gaussian_quadrature.py |
sha256=NlXxJDZR9WzZDALIh-3j0Wxdmm8gUnSQuIEFxXdoE_s
|
8688 |
alchemlyb/tests/test_units.py |
sha256=-fWSTnN90bpxX0crGyNbloa-1iJXt4QgF7yPaVKyIUM
|
4348 |
alchemlyb/tests/test_version.py |
sha256=ChRlM_rtica_Kr2NYy4g9NJLlrjwU--5BWFjJoDBWic
|
382 |
alchemlyb/tests/test_visualisation.py |
sha256=vha0j_ifNmo9zTn71rdgEWqZG2sgebxFRf_uYC4RcXM
|
8758 |
alchemlyb/tests/test_workflow.py |
sha256=5tmIcvcMCX678_KJVCuBVVQ85xXTe-h9Y1mVgNVKids
|
1180 |
alchemlyb/tests/test_workflow_ABFE.py |
sha256=AnG0Gc02hJ0zxhimIFYFtdShHPOQtMON9PCDfqCTsKk
|
17565 |
alchemlyb/tests/parsing/__init__.py |
sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU
|
0 |
alchemlyb/tests/parsing/test_amber.py |
sha256=Z_mefEUwmes9pJ5y6XY0msIPTDC1Tsf1mDjP13tV1aU
|
10194 |
alchemlyb/tests/parsing/test_gmx.py |
sha256=iUzMP9fOREjstvQ0wKhprbBVaTIDkmtDpMPwOkC8D5o
|
9633 |
alchemlyb/tests/parsing/test_gomc.py |
sha256=t8Iix-guVsHhCeCSMcSqHOZaCeeqDY4yuuRf1BY9ucg
|
1226 |
alchemlyb/tests/parsing/test_namd.py |
sha256=tFR77_zJQVUanxQHAC40ByTiaMrCQ9wUghe01nlkdKA
|
14652 |
alchemlyb/tests/parsing/test_parquet.py |
sha256=yGJDMRXUpY5A8HSpC0y_Z_1rjjcC-R6eTek2CYG5lYU
|
2129 |
alchemlyb/tests/parsing/test_util.py |
sha256=3iy2sMliv3T_sjJscBoUUuC_V2_TunAgPFbakmYYJoc
|
4068 |
alchemlyb/visualisation/__init__.py |
sha256=BMZYCMj2QS6xD_VPqRaHrs3X9a8N_ggA7sL0EcQDgDg
|
162 |
alchemlyb/visualisation/convergence.py |
sha256=LBafv-_EoRNGjOopq9_hMy6nYml4jzsQOqWx4JMO6n8
|
4935 |
alchemlyb/visualisation/dF_state.py |
sha256=BkP9OxQK4RbMXpPog0Adafaqk28MpM3Zl5Nb88KcVIA
|
8391 |
alchemlyb/visualisation/mbar_matrix.py |
sha256=OlmXEXcylPCECU1qNucbKb32jkvX8aKckmTYxxgeTZo
|
4211 |
alchemlyb/visualisation/ti_dhdl.py |
sha256=7gt8CnCeK8brXRAGptnQ79tUTR19-tiIezdeyCrd2kM
|
6909 |
alchemlyb/workflows/__init__.py |
sha256=6M62AwBRt6Rg1SUmKYny27NUWcoKl0i-GV6Fcz7ZXG8
|
50 |
alchemlyb/workflows/abfe.py |
sha256=IuFy15OkUeO273AIk_e2WWzOrhq3EY02me9Jm5r0aU4
|
33431 |
alchemlyb/workflows/base.py |
sha256=y-S69Ac71hZGqaRXQ-h9lVDiUhxV3DMFoFQ1eQJI_1c
|
4974 |
alchemlyb-2.2.0.dist-info/AUTHORS |
sha256=PPmMAIa_xHVBELZu4dnT9Z7hXlx1pYKXdKBbXfBP7ak
|
1145 |
alchemlyb-2.2.0.dist-info/LICENSE |
sha256=2ViNWIKJXYnQc4bvCPiz_bCuEea_xexTtNtR0ANlUvA
|
1488 |
alchemlyb-2.2.0.dist-info/METADATA |
sha256=SHWSjrJNjgcCFqJGK0EczlukVfwohBhcVqYjv6tY7pI
|
5170 |
alchemlyb-2.2.0.dist-info/WHEEL |
sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ
|
92 |
alchemlyb-2.2.0.dist-info/top_level.txt |
sha256=1l-pOp-CmD0VA7hvT_kgC4ugwIWlfikViwbUR3wVpKQ
|
10 |
alchemlyb-2.2.0.dist-info/RECORD |
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