1,720,975 research outputs found
mosdef-hub/gmso: GMSO 0.9.0
No full textFeatures
Add cloning support to Potentials by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/642
Add Kelvin to standard energy converter via unit by @bc118 in https://github.com/mosdef-hub/gmso/pull/640
Add non_element_types support for atomtyping by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/648
Add view classes for handling potentials in a topology by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/649
Support unyt_array in __eq__/clone for PotentialExpression by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/660
Expand search for elements when reading mol2 by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/661
Parmed Conversion Improvement by @CalCraven in https://github.com/mosdef-hub/gmso/pull/658
Add expected parameters dimensions to PotentialTemplates by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/657
Assign proper units when converting from Parmed by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/662
Expand search for improper_types by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/665
Atomtype parameterization methods for parameterizing a topology in GMSO. by @CalCraven in https://github.com/mosdef-hub/gmso/pull/644
Modify scaling factors to a numpy array by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/669
Modify mbuild converter to flatten compound hierarchy by @daico007 in https://github.com/mosdef-hub/gmso/pull/638
Parse mol2 residue and molecule info for sites. by @CalCraven in https://github.com/mosdef-hub/gmso/pull/671
Support list of parameter values in Forcefield XML by @umesh-timalsina in https://github.com/mosdef-hub/gmso/pull/681
Populate Group information from mBuild Compounds by @CalCraven in https://github.com/mosdef-hub/gmso/pull/683
Populate both member types and classes by @daico007 in https://github.com/mosdef-hub/gmso/pull/684
Parse charge and mass in convert mbuild by @daico007 in https://github.com/mosdef-hub/gmso/pull/687
Convert mBuild custom group names by @CalCraven in https://github.com/mosdef-hub/gmso/pull/686
Fix mass and charge in GSD writer; Add angles and dihedrals to GSD writer by @chrisjonesBSU in https://github.com/mosdef-hub/gmso/pull/680
Maintenance
[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/mosdef-hub/gmso/pull/667
Resolve conflicts from main by @CalCraven in https://github.com/mosdef-hub/gmso/pull/675
New Contributors
@bc118 made their first contribution in https://github.com/mosdef-hub/gmso/pull/640
@chrisjonesBSU made their first contribution in https://github.com/mosdef-hub/gmso/pull/680
Full Changelog: https://github.com/mosdef-hub/gmso/compare/0.8.1...0.9.
mosdef-hub/gmso: GMSO 0.8.1
No full textFeatures
<ul>
<li>Infer elements when converting from parmed. Closes #650 by @umesh-timalsina in <a href="https://github.com/mosdef-hub/gmso/pull/651">https://github.com/mosdef-hub/gmso/pull/651</a></li>
<li>Update method to load in mol2 file by @daico007 in <a href="https://github.com/mosdef-hub/gmso/pull/645">https://github.com/mosdef-hub/gmso/pull/645</a></li>
<li>Assign None to charge if not found in mol2 file. Closes #652 by @umesh-timalsina in <a href="https://github.com/mosdef-hub/gmso/pull/653">https://github.com/mosdef-hub/gmso/pull/653</a></li>
</ul>
Bug fixes
<ul>
<li>Change strategy for detecting duplicating connection by @daico007 in <a href="https://github.com/mosdef-hub/gmso/pull/654">https://github.com/mosdef-hub/gmso/pull/654</a></li>
</ul>
Maintenance
<ul>
<li>[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in (#639, #643)</li>
<li>Github Action Setup as Replacement for AzurePipelines by @umesh-timalsina in <a href="https://github.com/mosdef-hub/gmso/pull/646">https://github.com/mosdef-hub/gmso/pull/646</a></li>
<li>Update workflow to reflect default branch name by @umesh-timalsina in <a href="https://github.com/mosdef-hub/gmso/pull/647">https://github.com/mosdef-hub/gmso/pull/647</a></li>
</ul>
<p><strong>Full Changelog</strong>: <a href="https://github.com/mosdef-hub/gmso/compare/0.8.0...0.8.1">https://github.com/mosdef-hub/gmso/compare/0.8.0...0.8.1</a></p>
mosdef-hub/gmso: GMSO 0.9.1
No full textBreaking change
Stop testing and supporting Python 3.7 by @daico007 in https://github.com/mosdef-hub/gmso/pull/693
Features
Support breaking changes from pydantic>=v1.9 by @umesh-timalsina in #691, #689
Maintenance
[pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/mosdef-hub/gmso/pull/692
Testing GMSO XML handling and Conversions, Forcefield-utilities backend by @CalCraven in https://github.com/mosdef-hub/gmso/pull/690
pin foyer and ffutils version by @daico007 in https://github.com/mosdef-hub/gmso/pull/694
Full Changelog: https://github.com/mosdef-hub/gmso/compare/0.9.0...0.9.
Going Beyond Counting First Authors in Author Co-citation Analysis
Get PDFThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
Variations on the Author
Get PDF“Variations on the Author” discusses two of Eduardo Coutinho’s recent films (Um Dia na Vida, from 2010, and Últimas Conversas, posthumously released in 2015) and their contribution to the general question of documentary authorship. The director’s filmography is characterized by a consistent yet self-effacing form of authorial self-inscription: Coutinho often features as an interviewer that rather than express opinions propels discourses; an interviewer that is good at listening. This mode of self-inscription characterizes him as an author who is not expressive but who is nonetheless markedly present on the screen. In Um Dia na Vida, however, Coutinho is completely absent form the image, while Últimas Conversas, on the contrary, includes a confessional prologue that moves the director from the margins to the center of his films. This article examines the ways in which these works stand out in the filmography of a director who offers new insights into the notion of cinematic authorship
Appropriate Similarity Measures for Author Cocitation Analysis
Get PDFWe provide a number of new insights into the methodological discussion about author cocitation analysis. We first argue that the use of the Pearson correlation for measuring the similarity between authors’ cocitation profiles is not very satisfactory. We then discuss what kind of similarity measures may be used as an alternative to the Pearson correlation. We consider three similarity measures in particular. One is the well-known cosine. The other two similarity measures have not been used before in the bibliometric literature. Finally, we show by means of an example that our findings have a high practical relevance.information science;Pearson correlation;cosine;similarity measure;author cocitation analysis
Dispelling the Myths Behind First-author Citation Counts
Get PDFWe conducted a full-scale evaluative citation analysis study of scholars in the XML research field to explore just how different from each other author rankings resulting from different citation counting methods actually are, and to demonstrate the capability of emerging data and tools on the Web in supporting more realistic citation counting methods. Our results contest some common arguments for the continued
use of first-author citation counts in the evaluation of scholars, such as high correlations between author rankings by first-author citation counts and other citation
counting methods, and high costs of using more realistic citation counting methods that are not well-supported by the ISI databases. It is argued that increasingly available digital full text research papers make it possible for citation analysis studies to go beyond what the ISI databases have directly supported and to employ more
sophisticated methods
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