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Remove deprecated formats, update reader and writer backends #1191
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0b0f0b6
remove hoomdxml
chrisjonesBSU e65c823
remove protobuf
chrisjonesBSU 90c42dd
remove hoomd3 force writers
chrisjonesBSU 8fd26d4
change backend for mol2 and xyz to gmso
chrisjonesBSU 90d77b6
remove protobuf from dev environments
chrisjonesBSU dda2160
add some TODO notes
chrisjonesBSU 904eba7
Merge branch 'main' of github.com:mosdef-hub/mbuild into remove-dep
chrisjonesBSU b42fd4c
Merge branch 'main' of github.com:mosdef-hub/mbuild into remove-dep
chrisjonesBSU afa108f
Merge branch 'main' of github.com:mosdef-hub/mbuild into remove-dep
chrisjonesBSU 9b2536a
Merge branch 'main' of github.com:mosdef-hub/mbuild into remove-dep
chrisjonesBSU 7602f35
change behavior of xyz test
chrisjonesBSU 99e8146
Merge branch 'remove-dep' of github.com:chrisjonesBSU/mbuild into rem…
chrisjonesBSU 1ed5413
Merge branch 'main' of github.com:mosdef-hub/mbuild into remove-dep
chrisjonesBSU a36825a
comment out test for elements
chrisjonesBSU 5079233
fix test based on expected behavior for xyz files, remove wrong n ato…
chrisjonesBSU 11b385e
remove lammpsdata and tests
chrisjonesBSU 8c417bf
Merge branch 'remove-dep' of github.com:chrisjonesBSU/mbuild into rem…
chrisjonesBSU 98ac3c3
remove duplicate benzene fixture that reads benzene from a mol2 file
chrisjonesBSU aa3e726
update benzene naming to fix failing rigid tests
CalCraven 6f82f71
Merge branch 'main' of github.com:mosdef-hub/mbuild into remove-dep
chrisjonesBSU 95ab814
add hoomd_writer file that has GSD and snapshot writer
chrisjonesBSU 4edad91
fix typo
chrisjonesBSU bc06bec
add else statement
chrisjonesBSU b8b123b
move to_hoomdsnapshot to conversion, add method in Compound class. De…
chrisjonesBSU 1767c84
fix import
chrisjonesBSU fb25fe4
remove hoomd writer file, add TODO flags to conversion
chrisjonesBSU 47d8012
add TODO notes, pass in overwrite to Topology.save(), comment out fil…
chrisjonesBSU 595455c
remove tests for gsd, hoomd, cassandra and par writers, move tests fo…
chrisjonesBSU b4d333a
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] 3b02288
add check for charges back in save method
chrisjonesBSU 2d148d3
Merge branch 'remove-dep' of github.com:chrisjonesBSU/mbuild into rem…
chrisjonesBSU 885daee
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] 06c3c59
add if statement before checking charge is neutral
chrisjonesBSU 053310a
remove .top from unit test
chrisjonesBSU af08a07
remove lammps and lammpsdata files from tests and support in conversi…
chrisjonesBSU 5a60080
Don't use gmso mol2 backend
chrisjonesBSU 955d999
Don't use gmso mol2 backend
chrisjonesBSU f5bdaf6
remove gmso as backend for mol2 saver
chrisjonesBSU b358ca4
remove Hoomd V3 test from CI
chrisjonesBSU d24c889
remove par writer and xyz reader/write
chrisjonesBSU b625c6b
pin gmso to latest ver in window env file
chrisjonesBSU e51631b
add has_hoomd back to io.py, handle tests that use hoomd via gmso
chrisjonesBSU d50d101
fix syntax
chrisjonesBSU e42cd01
remove unused import
chrisjonesBSU ef0b34f
update doc strings with new links, correct file types and methods
chrisjonesBSU bbffe82
add saver mapping to compound.save doc strings
chrisjonesBSU File filter
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Original file line number | Diff line number | Diff line change |
---|---|---|
|
@@ -20,7 +20,6 @@ dependencies: | |
- parmed>=3.4.3 | ||
- pip | ||
- pre-commit | ||
- protobuf | ||
- py3Dmol | ||
- pycifrw | ||
- pytest | ||
|
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Original file line number | Diff line number | Diff line change |
---|---|---|
|
@@ -21,7 +21,6 @@ dependencies: | |
- parmed>=3.4.3 | ||
- pip | ||
- pre-commit | ||
- protobuf | ||
- py3Dmol | ||
- pycifrw | ||
- pytest | ||
|
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Would it be better to pass the following conversion mapping in the documentation. Then we just link to
mbuild/mbuild/conversion.py
Line 936 in e42cd01
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Good idea. This should be done, along with the other suggestions.