Release DMFF v0.1.0 #38
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Correct link path in README.md
add nblist wrapper and its docs
…s jit-compatiable
fix: classical kernel can be jitted
* feat:rewrite renderXML with very clean commit history * fix bug in Torsion renderXML * add test_utils as a placehold * fix: fix typo in api.py * docs: add renderXML related api usages
add step_pol arg in ADMPPmeForce __init__ to fix it can not be jitted
…d xml (input:pdb,xml output: multipoles/polarizabilities/tholes...) use forcefield.xml instead of other xmls, add read_admp_xml in parser in order to read the new form of xml file change line 795 in pme.py and add distribute_matrix in pairwise.py in order to wrap a jit outside my admp_calculator
Conflicts: dmff/admp/pme.py dmff/admp/recip.py dmff/api.py dmff/classical/inter.py dmff/classical/intra.py dmff/common/nblist.py tests/test_common/test_nblist.py
…d params into fluctuated one amf jit
* add(CI/CD): unittest workflows * add(requirements): dependencies list * update(doc): fix bad render of \hat * update(doc): add examples and doc struct refine
Fluctuated leading term water force field
Reformat sGNN code
update docs config and fix typo bugs
* update(doc): fix bad render of \hat * update(doc): add examples and doc struct refine * hotfix(docs): license bugs
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