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[2] Coord gen new #29

Merged
merged 27 commits into from
Jun 8, 2020
Merged

[2] Coord gen new #29

merged 27 commits into from
Jun 8, 2020

Commits on Apr 28, 2020

  1. structure generator

    @fgrunewald
    fgrunewald committed Apr 28, 2020
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Commits on May 20, 2020

  1. update exec

    @fgrunewald
    fgrunewald committed May 20, 2020
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  2. fix ordering

    @fgrunewald
    fgrunewald committed May 20, 2020
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  3. merge master

    @fgrunewald
    fgrunewald committed May 20, 2020
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Commits on May 24, 2020

  1. implement gen-pairs, set default nb to LJ sig-eps, some comments

    @fgrunewald
    fgrunewald committed May 24, 2020
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  2. address comments

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    fgrunewald committed May 24, 2020
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  3. restart minimizer upon failed optimization

    @fgrunewald
    fgrunewald committed May 24, 2020
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Commits on May 30, 2020

  1. adding doc-string for all structure related functions

    @fgrunewald
    fgrunewald committed May 30, 2020
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  2. merge master

    @fgrunewald
    fgrunewald committed May 30, 2020
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  3. replace combination rule in random-walk with the one in topology

    @fgrunewald
    fgrunewald committed May 30, 2020
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  4. move replace_defines to topology parser

    @fgrunewald
    fgrunewald committed May 30, 2020
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Commits on May 31, 2020

  1. implements GROMACS VS

    @fgrunewald
    fgrunewald committed May 31, 2020
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  2. small bug fixes; P3HT lysoPEG PMMA work

    @fgrunewald
    fgrunewald committed May 31, 2020
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  3. add license

    @fgrunewald
    fgrunewald committed May 31, 2020
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Commits on Jun 1, 2020

  1. add license and fix order issue in backmap

    @fgrunewald
    fgrunewald committed Jun 1, 2020
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  2. fix backmap and tests

    @fgrunewald
    fgrunewald committed Jun 1, 2020
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  3. last comments

    @fgrunewald
    fgrunewald committed Jun 1, 2020
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  4. fix counting of atoms in backmapping

    @fgrunewald
    fgrunewald committed Jun 1, 2020
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  5. raise Error if molecule or residue is disconnected

    @fgrunewald
    fgrunewald committed Jun 1, 2020
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Commits on Jun 4, 2020

  1. test multiple defines in single interaction

    @fgrunewald
    fgrunewald committed Jun 4, 2020
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  2. reanming to snake-case; comments on unitsphere

    @fgrunewald
    fgrunewald committed Jun 4, 2020
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Commits on Jun 5, 2020

  1. introduce explicit preprocess function to topology; raise IOError whe… 

    …n reading Buckingham potential
    @fgrunewald
    fgrunewald committed Jun 5, 2020
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  2. use np.average in vs builder

    @fgrunewald
    fgrunewald committed Jun 5, 2020
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  3. some linting

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    fgrunewald committed Jun 5, 2020
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Commits on Jun 8, 2020

  1. address some comments

    @fgrunewald
    fgrunewald committed Jun 8, 2020
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  2. remove links form replace defines

    @fgrunewald
    fgrunewald committed Jun 8, 2020
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  3. make backmapping and extract_block dependent on atom-name instead of … 

    …node-key, more tests
    @fgrunewald
    fgrunewald committed Jun 8, 2020
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